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

• ChemBase ID: 86278
• Molecular Formular: C7H7ClN2O2S
• Molecular Mass: 218.66068
• Monoisotopic Mass: 217.99167615
• SMILES: N(=C(\N)/CCl)\OC(=O)c1cccs1
• Canonical SMILES: ClC/C(=N/OC(=O)c1cccs1)/N
• InChI: InChI=1S/C7H7ClN2O2S/c8-4-6(9)10-12-7(11)5-2-1-3-13-5/h1-3H,4H2,(H2,9,10)
• InChIKey: XLWVOJGURWJYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01571164
• PubChem SID: 162073394
• PubChem CID: 6064811

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6834859
• LogD (pH = 7.4): 1.6836486
• Log P: 1.6836507
• Molar Refractivity: 49.8748 cm^3
• Polarizability: 19.130682 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true