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

• ChemBase ID: 36892
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: c1(c(c2c(CC(C)CC2)s1)C(=O)OCC)NC(=O)CC#N
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CC#N)sc2c1CCC(C2)C
• InChI: InChI=1S/C15H18N2O3S/c1-3-20-15(19)13-10-5-4-9(2)8-11(10)21-14(13)17-12(18)6-7-16/h9H,3-6,8H2,1-2H3,(H,17,18)
• InChIKey: OZQFMZHRNNVVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01357697
• PubChem SID: 161000199
• PubChem CID: 17386165

CALCULATED PROPERTIES

• Acid pKa: 10.043662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9895573
• LogD (pH = 7.4): 3.9886327
• Log P: 3.989569
• Molar Refractivity: 81.2529 cm^3
• Polarizability: 30.225922 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false