1-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 242837
• Molecular Formular: C16H21NO3S
• Molecular Mass: 307.40784
• Monoisotopic Mass: 307.12421454
• SMILES: N1(C(=O)CC2(C(=O)O)CCCCC2)Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)CC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C16H21NO3S/c18-14(10-16(15(19)20)6-2-1-3-7-16)17-8-4-13-12(11-17)5-9-21-13/h5,9H,1-4,6-8,10-11H2,(H,19,20)
• InChIKey: PRXYGOWZNIBNCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-oxo-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)cyclohexane-1-carboxylic acid
• Synonyms: 1-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD13694962
• PubChem SID: 164298747
• PubChem CID: 43437211

CALCULATED PROPERTIES

• Acid pKa: 4.8121295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1198504
• LogD (pH = 7.4): 0.3461952
• Log P: 2.8881502
• Molar Refractivity: 81.1514 cm^3
• Polarizability: 31.380144 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.634

Product Information

• Purity: 95%