3-{[3-(methoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}propanoic acid

• ChemBase ID: 11026
• Molecular Formular: C13H15NO5S
• Molecular Mass: 297.3269
• Monoisotopic Mass: 297.06709359
• SMILES: c1(c(c2c(s1)CCC2)C(=O)OC)NC(=O)CCC(=O)O
• Canonical SMILES: COC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCC2
• InChI: InChI=1S/C13H15NO5S/c1-19-13(18)11-7-3-2-4-8(7)20-12(11)14-9(15)5-6-10(16)17/h2-6H2,1H3,(H,14,15)(H,16,17)
• InChIKey: QHJPFVCKBIQIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(methoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[3-(methoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}propanoic acid
• Synonyms: 2-(3-Carboxypropionylamino)-5,6-dihydro-4H-cyclo-penta[b]thiophene-3-carboxylic acid methyl ester

Database IDs

• CAS Number: 328025-47-4
• MDL Number: MFCD01119696
• PubChem SID: 160974333
• PubChem CID: 3115388

CALCULATED PROPERTIES

• Acid pKa: 3.9583547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2263489
• LogD (pH = 7.4): -0.4071318
• Log P: 2.7758589
• Molar Refractivity: 72.9246 cm^3
• Polarizability: 27.330318 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false