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

• ChemBase ID: 236023
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1sc2c(c1C(=O)O)CCC2)C
• InChI: InChI=1S/C13H17NO3S/c1-7(2)6-10(15)14-12-11(13(16)17)8-4-3-5-9(8)18-12/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: BEGPYKGGTXNTLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06342761
• PubChem SID: 164291933
• PubChem CID: 3603774

CALCULATED PROPERTIES

• Acid pKa: 3.746203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2830584
• LogD (pH = 7.4): 0.7509166
• Log P: 4.0372257
• Molar Refractivity: 71.0387 cm^3
• Polarizability: 26.438135 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.093

Product Information

• Purity: 95%