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

• ChemBase ID: 200985
• Molecular Formular: C25H25N3O3S2
• Molecular Mass: 479.6143
• Monoisotopic Mass: 479.13373368
• SMILES: c1(c(c(cs1)c1ccc(cc1)C)C(=O)OC)NC(=S)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COC(=O)c1c(scc1c1ccc(cc1)C)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H25N3O3S2/c1-15-6-8-17(9-7-15)19-14-33-23(22(19)24(30)31-2)26-25(32)27-11-16-10-18(13-27)20-4-3-5-21(29)28(20)12-16/h3-9,14,16,18H,10-13H2,1-2H3,(H,26,32)
• InChIKey: FTAUTOFBCQPHPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256895
• PubChem CID: 1806141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8881063
• LogD (pH = 7.4): 4.8793793
• Log P: 4.888219
• Molar Refractivity: 138.0853 cm^3
• Polarizability: 52.477985 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.064249

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds