2-(furan-2-amido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid

• ChemBase ID: 234472
• Molecular Formular: C13H11NO4S
• Molecular Mass: 277.29574
• Monoisotopic Mass: 277.04087884
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)NC(=O)c1occc1
• Canonical SMILES: O=C(c1ccco1)Nc1sc2c(c1C(=O)O)CCC2
• InChI: InChI=1S/C13H11NO4S/c15-11(8-4-2-6-18-8)14-12-10(13(16)17)7-3-1-5-9(7)19-12/h2,4,6H,1,3,5H2,(H,14,15)(H,16,17)
• InChIKey: QEJWSZQBVQQCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-amido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-amido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• Synonyms: 2-(2-furoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD02330287
• PubChem SID: 164290382
• PubChem CID: 675359

CALCULATED PROPERTIES

• Acid pKa: 3.7443383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7637384
• LogD (pH = 7.4): 0.22553009
• Log P: 3.5195231
• Molar Refractivity: 70.3236 cm^3
• Polarizability: 25.595364 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 3.301

Product Information

• Purity: 95%