(1-amino-2-chloroethylidene)amino thiophene-3-carboxylate

• ChemBase ID: 85991
• Molecular Formular: C7H7ClN2O2S
• Molecular Mass: 218.66068
• Monoisotopic Mass: 217.99167615
• SMILES: N(=C(\N)/CCl)\OC(=O)c1cscc1
• Canonical SMILES: ClC/C(=N/OC(=O)c1cscc1)/N
• InChI: InChI=1S/C7H7ClN2O2S/c8-3-6(9)10-12-7(11)5-1-2-13-4-5/h1-2,4H,3H2,(H2,9,10)
• InChIKey: YJBZJIKBGCOHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-chloroethylidene)amino thiophene-3-carboxylate
• IUPAC Traditional name: (1-amino-2-chloroethylidene)amino thiophene-3-carboxylate
• Synonyms: 2-chloro-N'-[(3-thienylcarbonyl)oxy]ethanimidamide

Database IDs

• MDL Number: MFCD01934475
• PubChem SID: 162073107
• PubChem CID: 5923855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5510387
• LogD (pH = 7.4): 1.5512091
• Log P: 1.5512112
• Molar Refractivity: 50.0907 cm^3
• Polarizability: 19.127357 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true