methyl 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: 199282
• Molecular Formular: C22H25N3O3S2
• Molecular Mass: 443.5822
• Monoisotopic Mass: 443.13373368
• SMILES: c1(c(c2c(s1)CCCC2)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)sc2c1CCCC2
• InChI: InChI=1S/C22H25N3O3S2/c1-28-21(27)19-15-5-2-3-7-17(15)30-20(19)23-22(29)24-10-13-9-14(12-24)16-6-4-8-18(26)25(16)11-13/h4,6,8,13-14H,2-3,5,7,9-12H2,1H3,(H,23,29)
• InChIKey: OLXYWZQPWSPEIK-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}-4,5,6,7-tetrahydro-1-benzothiophene-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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• PubChem SID: 164255192
• PubChem CID: 1754845

CALCULATED PROPERTIES

• Acid pKa: 9.041961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.312147
• LogD (pH = 7.4): 4.302966
• Log P: 4.312266
• Molar Refractivity: 125.3282 cm^3
• Polarizability: 46.26327 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