[1-amino-2-(4-methylbenzenesulfonyl)ethylidene]amino thiophene-2-carboxylate

• ChemBase ID: 74620
• Molecular Formular: C14H14N2O4S2
• Molecular Mass: 338.40196
• Monoisotopic Mass: 338.03949894
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C/C(=N/OC(=O)c1cccs1)/N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)C/C(=N/OC(=O)c1cccs1)/N
• InChI: InChI=1S/C14H14N2O4S2/c1-10-4-6-11(7-5-10)22(18,19)9-13(15)16-20-14(17)12-3-2-8-21-12/h2-8H,9H2,1H3,(H2,15,16)
• InChIKey: AJMFJMFDZSBLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-amino-2-(4-methylbenzenesulfonyl)ethylidene]amino thiophene-2-carboxylate
• IUPAC Traditional name: [1-amino-2-(4-methylbenzenesulfonyl)ethylidene]amino thiophene-2-carboxylate
• Synonyms: 2-Amino-1-aza-3-[(4-methylphenyl)sulphonyl]prop-1-enyl thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD03410400
• PubChem SID: 162039539
• PubChem CID: 9580394

CALCULATED PROPERTIES

• Acid pKa: 19.031136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6311524
• LogD (pH = 7.4): 2.631179
• Log P: 2.6311793
• Molar Refractivity: 83.4163 cm^3
• Polarizability: 32.714603 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true