methyl 3-benzamidothiophene-2-carboxylate

• ChemBase ID: 42380
• Molecular Formular: C13H11NO3S
• Molecular Mass: 261.29634
• Monoisotopic Mass: 261.04596422
• SMILES: c1(c(NC(=O)c2ccccc2)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C13H11NO3S/c1-17-13(16)11-10(7-8-18-11)14-12(15)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15)
• InChIKey: ILRZDTPFHHAMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamidothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamidothiophene-2-carboxylate
• Synonyms: Methyl 3-(benzoylamino)-2-thiophenecarboxylate

Database IDs

• CAS Number: 79128-70-4
• MDL Number: MFCD00665577
• PubChem SID: 162047143
• PubChem CID: 738341

CALCULATED PROPERTIES

• Acid pKa: 8.612105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6311703
• LogD (pH = 7.4): 3.6069515
• Log P: 3.631489
• Molar Refractivity: 70.5067 cm^3
• Polarizability: 26.064903 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C; 99-101°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%