2,4-bis(propan-2-yl) 3-methyl-5-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}thiophene-2,4-dicarboxylate

• ChemBase ID: 206988
• Molecular Formular: C25H31N3O5S2
• Molecular Mass: 517.66074
• Monoisotopic Mass: 517.17051311
• SMILES: c1(c(sc(c1C)C(=O)OC(C)C)NC(=S)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(NC(=S)N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)sc(c1C)C(=O)OC(C)C)C
• InChI: InChI=1S/C25H31N3O5S2/c1-13(2)32-23(30)20-15(5)21(24(31)33-14(3)4)35-22(20)26-25(34)27-10-16-9-17(12-27)18-7-6-8-19(29)28(18)11-16/h6-8,13-14,16-17H,9-12H2,1-5H3,(H,26,34)
• InChIKey: BMIKVMBJPJBGMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(propan-2-yl) 3-methyl-5-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}thiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diisopropyl 3-methyl-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]thiophene-2,4-dicarboxylate

Database IDs

• PubChem SID: 164262898
• PubChem CID: 1777726

CALCULATED PROPERTIES

• Acid pKa: 8.939484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.923526
• LogD (pH = 7.4): 4.9119377
• Log P: 4.923676
• Molar Refractivity: 143.0933 cm^3
• Polarizability: 53.382 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds