ethyl 6-methyl-2-{[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 200771
• Molecular Formular: C24H29N3O3S2
• Molecular Mass: 471.63536
• Monoisotopic Mass: 471.1650338
• SMILES: c1(c(c2c(s1)CC(CC2)C)C(=O)OCC)NC(=S)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: CCOC(=O)c1c(NC(=S)N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)sc2c1CCC(C2)C
• InChI: InChI=1S/C24H29N3O3S2/c1-3-30-23(29)21-17-8-7-14(2)9-19(17)32-22(21)25-24(31)26-11-15-10-16(13-26)18-5-4-6-20(28)27(18)12-15/h4-6,14-16H,3,7-13H2,1-2H3,(H,25,31)
• InChIKey: RHFVCISMOVJBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methyl-2-{[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 6-methyl-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• PubChem SID: 164256681
• PubChem CID: 16399707

CALCULATED PROPERTIES

• Acid pKa: 9.041041
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.955974
• LogD (pH = 7.4): 4.9467735
• Log P: 4.956093
• Molar Refractivity: 134.6254 cm^3
• Polarizability: 49.938103 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds