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

• ChemBase ID: 36922
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: c1(c(c2c(CC(C)CC2)s1)C(=O)OCCC)NC(=O)CC#N
• Canonical SMILES: CCCOC(=O)c1c(NC(=O)CC#N)sc2c1CCC(C2)C
• InChI: InChI=1S/C16H20N2O3S/c1-3-8-21-16(20)14-11-5-4-10(2)9-12(11)22-15(14)18-13(19)6-7-17/h10H,3-6,8-9H2,1-2H3,(H,18,19)
• InChIKey: UYNDDSASGTUTGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01337323
• PubChem SID: 161000229
• PubChem CID: 4090617

CALCULATED PROPERTIES

• Acid pKa: 10.043625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5120797
• LogD (pH = 7.4): 4.511155
• Log P: 4.5120916
• Molar Refractivity: 85.7769 cm^3
• Polarizability: 32.054996 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false