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-cyclohepta[b]thiophene-3-carboxylate

• ChemBase ID: 200206
• Molecular Formular: C23H27N3O3S2
• Molecular Mass: 457.60878
• Monoisotopic Mass: 457.14938374
• SMILES: c1(c(c2c(s1)CCCCC2)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)sc2c1CCCCC2
• InChI: InChI=1S/C23H27N3O3S2/c1-29-22(28)20-16-6-3-2-4-8-18(16)31-21(20)24-23(30)25-11-14-10-15(13-25)17-7-5-9-19(27)26(17)12-14/h5,7,9,14-15H,2-4,6,8,10-13H2,1H3,(H,24,30)
• InChIKey: VIBDPVXNFAMDKL-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-cyclohepta[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-cyclohepta[b]thiophene-3-carboxylate

Database IDs

• PubChem SID: 164256116
• PubChem CID: 16399585

CALCULATED PROPERTIES

• Acid pKa: 9.0419655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.756716
• LogD (pH = 7.4): 4.7475348
• Log P: 4.7568345
• Molar Refractivity: 129.9292 cm^3
• Polarizability: 48.10037 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds