2-(2-cyanoacetamido)-5-(propan-2-yl)thiophene-3-carboxamide

• ChemBase ID: 36906
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: c1(c(sc(c1)C(C)C)NC(=O)CC#N)C(=O)N
• Canonical SMILES: CC(c1sc(c(c1)C(=O)N)NC(=O)CC#N)C
• InChI: InChI=1S/C11H13N3O2S/c1-6(2)8-5-7(10(13)16)11(17-8)14-9(15)3-4-12/h5-6H,3H2,1-2H3,(H2,13,16)(H,14,15)
• InChIKey: FTKZXXXIKVWYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyanoacetamido)-5-(propan-2-yl)thiophene-3-carboxamide
• IUPAC Traditional name: 2-(2-cyanoacetamido)-5-isopropylthiophene-3-carboxamide
• Synonyms: 2-[(Cyanoacetyl)amino]-5-isopropylthiophene-3-carboxamide

Database IDs

• MDL Number: MFCD04054711
• PubChem SID: 161000213
• PubChem CID: 17371331

CALCULATED PROPERTIES

• Acid pKa: 10.201466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9856521
• LogD (pH = 7.4): 1.9850091
• Log P: 1.9856603
• Molar Refractivity: 65.6404 cm^3
• Polarizability: 23.944798 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false