4-methoxythiophene-3-carboxamide

• ChemBase ID: 82406
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: s1cc(C(=O)N)c(c1)OC
• Canonical SMILES: COc1cscc1C(=O)N
• InChI: InChI=1S/C6H7NO2S/c1-9-5-3-10-2-4(5)6(7)8/h2-3H,1H3,(H2,7,8)
• InChIKey: NYYTVZAHSFIFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxythiophene-3-carboxamide
• IUPAC Traditional name: 4-methoxythiophene-3-carboxamide
• Synonyms: 3-Carbamoyl-4-methoxythiophene; 4-Methoxythiophene-3-carboxamide

Database IDs

• CAS Number: 65369-29-1
• MDL Number: MFCD00067903
• PubChem SID: 162069525
• PubChem CID: 2778500

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.4466568
• LogD (pH = 7.4): 0.44665712
• Log P: 0.4466568
• Molar Refractivity: 38.7054 cm^3
• Polarizability: 14.4298935 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.462275
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 120-121°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 97%