S-(beta-p-Methoxypropiophenone)thiamine
PubChem CID: 3037646
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| Compound Synonyms | S-(beta-p-Methoxypropiophenone)thiamine, 42207-95-4, N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-((3-(4-methoxyphenyl)-3-oxopropyl)thio)-1-methyl-1-butenyl)formamide, monohydrochloride, N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-[3-(4-methoxyphenyl)-3-oxopropyl]sulfanylpent-2-en-2-yl]formamide, hydrochloride, MB 2, MB-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCCC1CCCCC1)C1CCCCC1 |
| Deep Smiles | OCC/C=C/NCccncnc6N)))C))))))C=O)))C))/SCCC=O)cccccc6))OC.Cl |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCSCCNCC1CNCNC1)C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-[3-(4-methoxyphenyl)-3-oxopropyl]sulfanylpent-2-en-2-yl]formamide, hydrochloride |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H29ClN4O4S |
| Scaffold Graph Node Bond Level | O=C(CCSC=CNCc1cncnc1)c1ccccc1 |
| Inchi Key | SBMHSEJILCTAHF-XGRJIHFXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | mb-2 |
| Esol Class | Soluble |
| Functional Groups | CO, CS/C(C)=C(/C)N(C)C=O, Cl, cC(C)=O, cN, cOC, cnc |
| Compound Name | S-(beta-p-Methoxypropiophenone)thiamine |
| Exact Mass | 480.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.16 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 481.0 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28N4O4S.ClH/c1-15(26(14-28)13-18-12-24-16(2)25-22(18)23)21(8-10-27)31-11-9-20(29)17-4-6-19(30-3)7-5-17, /h4-7,12,14,27H,8-11,13H2,1-3H3,(H2,23,24,25), 1H/b21-15-, |
| Smiles | CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\SCCC(=O)C2=CC=C(C=C2)OC)/C.Cl |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Muricata (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Turbinata (Plant) Rel Props:Reference:ISBN:9788185042138