propan-2-yl 5-amino-4-cyano-3-methylthiophene-2-carboxylate

• ChemBase ID: 26354
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: c1(c(sc(c1C)C(=O)OC(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)sc(c1C)C(=O)OC(C)C
• InChI: InChI=1S/C10H12N2O2S/c1-5(2)14-10(13)8-6(3)7(4-11)9(12)15-8/h5H,12H2,1-3H3
• InChIKey: GEANAYPMVNELBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
• IUPAC Traditional name: isopropyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
• Synonyms: Isopropyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate

Database IDs

• CAS Number: 350997-06-7
• MDL Number: MFCD01993628
• PubChem SID: 160989661
• PubChem CID: 3773497

CALCULATED PROPERTIES

• Acid pKa: 17.34642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3695748
• LogD (pH = 7.4): 2.3695748
• Log P: 2.3695748
• Molar Refractivity: 58.7637 cm^3
• Polarizability: 21.898844 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false