methyl 2-(2-cyanoacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 36864
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: c1(c(c2c(CCCC2)s1)C(=O)OC)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2
• InChI: InChI=1S/C13H14N2O3S/c1-18-13(17)11-8-4-2-3-5-9(8)19-12(11)15-10(16)6-7-14/h2-6H2,1H3,(H,15,16)
• InChIKey: WVKDHSGANSTAPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-cyanoacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-cyanoacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Methyl 2-[(cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03378029
• PubChem SID: 161000171
• PubChem CID: 4653513

CALCULATED PROPERTIES

• Acid pKa: 10.046741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3457303
• LogD (pH = 7.4): 3.3448122
• Log P: 3.345742
• Molar Refractivity: 71.9557 cm^3
• Polarizability: 26.573683 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false