methyl 3-{3-[(2-{[2-(methoxycarbonyl)thiophen-3-yl]carbamoyl}ethyl)disulfanyl]propanamido}thiophene-2-carboxylate

• ChemBase ID: 82657
• Molecular Formular: C18H20N2O6S4
• Molecular Mass: 488.6212
• Monoisotopic Mass: 488.02042037
• SMILES: N(c1c(C(=O)OC)scc1)C(=O)CCSSCCC(=O)Nc1c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1NC(=O)CCSSCCC(=O)Nc1ccsc1C(=O)OC
• InChI: InChI=1S/C18H20N2O6S4/c1-25-17(23)15-11(3-7-27-15)19-13(21)5-9-29-30-10-6-14(22)20-12-4-8-28-16(12)18(24)26-2/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: FIPIAEXXBNQEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{3-[(2-{[2-(methoxycarbonyl)thiophen-3-yl]carbamoyl}ethyl)disulfanyl]propanamido}thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-{3-[(2-{[2-(methoxycarbonyl)thiophen-3-yl]carbamoyl}ethyl)disulfanyl]propanamido}thiophene-2-carboxylate
• Synonyms: methyl 3-({3-[(3-{[2-(methoxycarbonyl)-3-thienyl]amino}-3-oxopropyl)dithio]propanoyl}amino)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00113960
• PubChem SID: 162069776
• PubChem CID: 2778904

CALCULATED PROPERTIES

• Acid pKa: 11.458742
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.7299194
• LogD (pH = 7.4): 4.7298837
• Log P: 4.72992
• Molar Refractivity: 123.0446 cm^3
• Polarizability: 45.93507 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true