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

• ChemBase ID: 36889
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: c1(c(c2c(CC(C(C)(C)C)CC2)s1)C(=O)OC)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C(=O)OC)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C17H22N2O3S/c1-17(2,3)10-5-6-11-12(9-10)23-15(14(11)16(21)22-4)19-13(20)7-8-18/h10H,5-7,9H2,1-4H3,(H,19,20)
• InChIKey: MIFBVPJYTRWOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03900524
• PubChem SID: 161000196
• PubChem CID: 17370766

CALCULATED PROPERTIES

• Acid pKa: 10.043592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6643844
• LogD (pH = 7.4): 4.6634593
• Log P: 4.664396
• Molar Refractivity: 90.129 cm^3
• Polarizability: 33.885666 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