14-methyl-16-sulfanylidene-1,8,10-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,11,14-hexaen-13-one

• ChemBase ID: 174349
• Molecular Formular: C14H9N3OS
• Molecular Mass: 267.30576
• Monoisotopic Mass: 267.04663292
• SMILES: c1ccc2c(c1)n1c(n2)n2c(c1=S)c(c(=O)cc2)C
• Canonical SMILES: O=c1ccn2c(c1C)c(=S)n1c2nc2c1cccc2
• InChI: InChI=1S/C14H9N3OS/c1-8-11(18)6-7-16-12(8)13(19)17-10-5-3-2-4-9(10)15-14(16)17/h2-7H,1H3
• InChIKey: VLLBEVJGIOARKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-methyl-16-sulfanylidene-1,8,10-triazatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2,4,6,8,11,14-hexaen-13-one
• IUPAC Traditional name: 14-methyl-16-sulfanylidene-1,8,10-triazatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2,4,6,8,11,14-hexaen-13-one
• Synonyms: 1-Methyl-12-thioxopyrido[1,2,3,4]imidazole-[1,2-a]benzimidazole-2(12H)-one

Database IDs

• CAS Number: 1246819-06-6
• PubChem SID: 164230259
• PubChem CID: 71111001

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8252957
• LogD (pH = 7.4): 2.825296
• Log P: 2.8252962
• Molar Refractivity: 78.0733 cm^3
• Polarizability: 30.257256 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DIchloromethane; Methanol
• Apperance: Orange-red Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M330550

Lansoprazole (L175000) impurity .