methyl 2-(2-aminothiophene-3-amido)thiophene-3-carboxylate

• ChemBase ID: 26746
• Molecular Formular: C11H10N2O3S2
• Molecular Mass: 282.3387
• Monoisotopic Mass: 282.01328419
• SMILES: c1(c(C(=O)OC)ccs1)NC(=O)c1c(scc1)N
• Canonical SMILES: COC(=O)c1ccsc1NC(=O)c1ccsc1N
• InChI: InChI=1S/C11H10N2O3S2/c1-16-11(15)7-3-5-18-10(7)13-9(14)6-2-4-17-8(6)12/h2-5H,12H2,1H3,(H,13,14)
• InChIKey: WRUAIFUGHYVACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-aminothiophene-3-amido)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-aminothiophene-3-amido)thiophene-3-carboxylate
• Synonyms: Methyl 2-{[(2-aminothien-3-yl)carbonyl]-amino}thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03946008
• PubChem SID: 160990053
• PubChem CID: 3313620

CALCULATED PROPERTIES

• Acid pKa: 8.586801
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.432217
• LogD (pH = 7.4): 3.4065955
• Log P: 3.4325576
• Molar Refractivity: 70.8486 cm^3
• Polarizability: 25.987213 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false