methyl 3-formamidothiophene-2-carboxylate

• ChemBase ID: 81698
• Molecular Formular: C7H7NO3S
• Molecular Mass: 185.20038
• Monoisotopic Mass: 185.01466409
• SMILES: s1c(c(cc1)NC=O)C(=O)OC
• Canonical SMILES: O=CNc1ccsc1C(=O)OC
• InChI: InChI=1S/C7H7NO3S/c1-11-7(10)6-5(8-4-9)2-3-12-6/h2-4H,1H3,(H,8,9)
• InChIKey: LBYBTIGBOUMNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-formamidothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-formamidothiophene-2-carboxylate
• Synonyms: methyl 3-formylaminothiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00102645
• PubChem SID: 162068817
• PubChem CID: 2777636

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7286158
• LogD (pH = 7.4): 1.728611
• Log P: 1.7286158
• Molar Refractivity: 45.3457 cm^3
• Polarizability: 16.600044 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.335396