2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylformamido)acetic acid

• ChemBase ID: 268515
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C11H13NO3S/c13-10(14)6-12-11(15)9-5-7-3-1-2-4-8(7)16-9/h5H,1-4,6H2,(H,12,15)(H,13,14)
• InChIKey: ZUCWOWQTTVMESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylformamido)acetic acid
• IUPAC Traditional name: (4,5,6,7-tetrahydro-1-benzothiophen-2-ylformamido)acetic acid
• Synonyms: 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylformamido)acetic acid

Database IDs

• MDL Number: MFCD11130303
• PubChem SID: 164324425
• PubChem CID: 28388326

CALCULATED PROPERTIES

• Acid pKa: 4.1513247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6582647
• LogD (pH = 7.4): -1.0428573
• Log P: 2.0231204
• Molar Refractivity: 60.4279 cm^3
• Polarizability: 22.61216 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.064

Product Information

• Purity: 95%