2-(1-benzothiophen-2-ylformamido)pentanoic acid

• ChemBase ID: 284583
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: c1(sc2c(c1)cccc2)C(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C14H15NO3S/c1-2-5-10(14(17)18)15-13(16)12-8-9-6-3-4-7-11(9)19-12/h3-4,6-8,10H,2,5H2,1H3,(H,15,16)(H,17,18)
• InChIKey: BTDRACPQFDPSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-2-ylformamido)pentanoic acid
• IUPAC Traditional name: 2-(1-benzothiophen-2-ylformamido)pentanoic acid
• Synonyms: 2-(1-benzothiophen-2-ylformamido)pentanoic acid

Database IDs

• MDL Number: MFCD12491216
• PubChem SID: 180670114
• PubChem CID: 43630957

CALCULATED PROPERTIES

• Acid pKa: 4.315981
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8602645
• LogD (pH = 7.4): 0.11856429
• Log P: 3.069865
• Molar Refractivity: 72.8608 cm^3
• Polarizability: 29.069092 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.243

Product Information

• Purity: 95%