methyl 3-amino-4-cyano-5-(dimethylamino)thiophene-2-carboxylate

• ChemBase ID: 82529
• Molecular Formular: C9H11N3O2S
• Molecular Mass: 225.26754
• Monoisotopic Mass: 225.05719761
• SMILES: s1c(c(c(c1C(=O)OC)N)C#N)N(C)C
• Canonical SMILES: COC(=O)c1sc(c(c1N)C#N)N(C)C
• InChI: InChI=1S/C9H11N3O2S/c1-12(2)8-5(4-10)6(11)7(15-8)9(13)14-3/h11H2,1-3H3
• InChIKey: YJNFNKKEZQZWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-cyano-5-(dimethylamino)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-4-cyano-5-(dimethylamino)thiophene-2-carboxylate
• Synonyms: 3-Amino-4-cyano-5-(dimethylamino)-2-(methoxycarbonyl)thiophene; 4-Amino-2-(dimethylamino)-5-(methoxycarbonyl)thiophene-3-carbonitrile; Methyl 3-amino-4-cyano-5-(dimethylamino)thiophene-2-carboxylate

Database IDs

• CAS Number: 175202-32-1
• MDL Number: MFCD00085111
• PubChem SID: 162069648
• PubChem CID: 2778699

CALCULATED PROPERTIES

• Acid pKa: 19.458405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8408142
• LogD (pH = 7.4): 1.8408142
• Log P: 1.8408142
• Molar Refractivity: 58.9837 cm^3
• Polarizability: 21.297207 Å^3
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful