4-(cyclohexylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

• ChemBase ID: 30647
• Molecular Formular: C14H17NO2S
• Molecular Mass: 263.35528
• Monoisotopic Mass: 263.09799979
• SMILES: n1(c(cc2c1ccs2)C(=O)O)CC1CCCCC1
• Canonical SMILES: OC(=O)c1cc2c(n1CC1CCCCC1)ccs2
• InChI: InChI=1S/C14H17NO2S/c16-14(17)12-8-13-11(6-7-18-13)15(12)9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,16,17)
• InChIKey: TUCHVYGTKMISKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohexylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
• IUPAC Traditional name: 4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carboxylic acid
• Synonyms: 4-Cyclohexylmethyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

Database IDs

• MDL Number: MFCD07788833
• PubChem SID: 160993954
• PubChem CID: 6488128

CALCULATED PROPERTIES

• Acid pKa: 3.3707194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7585528
• LogD (pH = 7.4): 0.463967
• Log P: 3.8740993
• Molar Refractivity: 71.8098 cm^3
• Polarizability: 28.590693 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false