methyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate

• ChemBase ID: 26324
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: c1(c(sc(c1C)C(=O)N)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1C)C(=O)N
• InChI: InChI=1S/C8H10N2O3S/c1-3-4(8(12)13-2)7(10)14-5(3)6(9)11/h10H2,1-2H3,(H2,9,11)
• InChIKey: VHKVKXQMRTVIML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
• Synonyms: Methyl 2-amino-5-(aminocarbonyl)-4-methylthiophene-3-carboxylate

Database IDs

• CAS Number: 350996-94-0
• MDL Number: MFCD01993618
• PubChem SID: 160989631
• PubChem CID: 602871

CALCULATED PROPERTIES

• Acid pKa: 14.368373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2407358
• LogD (pH = 7.4): 1.2407359
• Log P: 1.2407359
• Molar Refractivity: 52.9531 cm^3
• Polarizability: 19.32629 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false