methyl 2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate

• ChemBase ID: 201805
• Molecular Formular: C24H29N3O3S2
• Molecular Mass: 471.63536
• Monoisotopic Mass: 471.1650338
• SMILES: c1(c(c2c(s1)CCCCCC2)C(=O)OC)NC(=S)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COC(=O)c1c(NC(=S)N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)sc2c1CCCCCC2
• InChI: InChI=1S/C24H29N3O3S2/c1-30-23(29)21-17-7-4-2-3-5-9-19(17)32-22(21)25-24(31)26-12-15-11-16(14-26)18-8-6-10-20(28)27(18)13-15/h6,8,10,15-16H,2-5,7,9,11-14H2,1H3,(H,25,31)
• InChIKey: FESFUDJQDQRVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate

Database IDs

• PubChem SID: 164257715
• PubChem CID: 1762222

CALCULATED PROPERTIES

• Acid pKa: 9.0419655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2012844
• LogD (pH = 7.4): 5.1921034
• Log P: 5.201403
• Molar Refractivity: 134.5302 cm^3
• Polarizability: 49.9381 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds