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

• ChemBase ID: 205861
• Molecular Formular: C28H30N4O4S2
• Molecular Mass: 550.6922
• Monoisotopic Mass: 550.17084746
• SMILES: c1(c(c(c(s1)C(=O)Nc1c(C)cccc1)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)sc(c1C)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C28H30N4O4S2/c1-4-36-27(35)23-17(3)24(25(34)29-20-9-6-5-8-16(20)2)38-26(23)30-28(37)31-13-18-12-19(15-31)21-10-7-11-22(33)32(21)14-18/h5-11,18-19H,4,12-15H2,1-3H3,(H,29,34)(H,30,37)
• InChIKey: ABCTVPQIJZRWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-{[(1S,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: ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[(1S,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: 164261771
• PubChem CID: 1775162

CALCULATED PROPERTIES

• Acid pKa: 8.950306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.3354006
• LogD (pH = 7.4): 5.3240933
• Log P: 5.335547
• Molar Refractivity: 158.0565 cm^3
• Polarizability: 57.77996 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds