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

• ChemBase ID: 231473
• Molecular Formular: C12H14N2O4S
• Molecular Mass: 282.31556
• Monoisotopic Mass: 282.06742794
• SMILES: c1(c(c2c(s1)CCC2)C(=O)N)NC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1sc2c(c1C(=O)N)CCC2
• InChI: InChI=1S/C12H14N2O4S/c13-11(18)10-6-2-1-3-7(6)19-12(10)14-8(15)4-5-9(16)17/h1-5H2,(H2,13,18)(H,14,15)(H,16,17)
• InChIKey: MYHMYWHHVFPELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-carbamoyl-4H,5H,6H-cyclopenta[b]thiophen-2-yl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-({3-carbamoyl-4H,5H,6H-cyclopenta[b]thiophen-2-yl}carbamoyl)propanoic acid
• Synonyms: N-(3-Carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-succinamic acid

Database IDs

• MDL Number: MFCD02254174
• PubChem SID: 164287383
• PubChem CID: 4983110

CALCULATED PROPERTIES

• Acid pKa: 4.2504015
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.35191032
• LogD (pH = 7.4): -1.3758681
• Log P: 1.6230221
• Molar Refractivity: 69.9777 cm^3
• Polarizability: 25.741705 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 0.909

Product Information

• Purity: 95%