ethyl 6-ethyl-2-{[(1S,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: 201910
• Molecular Formular: C25H31N3O3S2
• Molecular Mass: 485.66194
• Monoisotopic Mass: 485.18068387
• SMILES: c1(c(c2c(s1)CC(CC2)CC)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)CC
• InChI: InChI=1S/C25H31N3O3S2/c1-3-15-8-9-18-20(11-15)33-23(22(18)24(30)31-4-2)26-25(32)27-12-16-10-17(14-27)19-6-5-7-21(29)28(19)13-16/h5-7,15-17H,3-4,8-14H2,1-2H3,(H,26,32)
• InChIKey: OTJWXIZZFDLVTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-ethyl-2-{[(1S,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-ethyl-2-[(1S,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: 164257820
• PubChem CID: 5304613

CALCULATED PROPERTIES

• Acid pKa: 9.040978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4005427
• LogD (pH = 7.4): 5.3913407
• Log P: 5.4006615
• Molar Refractivity: 139.2264 cm^3
• Polarizability: 51.776413 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds