methyl 2-(2-cyanoacetamido)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate

• ChemBase ID: 36866
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: c1(c(c2c(CCCCCC2)s1)C(=O)OC)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C(=O)OC)CCCCCC2
• InChI: InChI=1S/C15H18N2O3S/c1-20-15(19)13-10-6-4-2-3-5-7-11(10)21-14(13)17-12(18)8-9-16/h2-8H2,1H3,(H,17,18)
• InChIKey: IHJPOGIUUOWECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-cyanoacetamido)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-cyanoacetamido)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
• Synonyms: Methyl 2-[(cyanoacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01356585
• PubChem SID: 161000173
• PubChem CID: 17386160

CALCULATED PROPERTIES

• Acid pKa: 10.046752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2348676
• LogD (pH = 7.4): 4.2339497
• Log P: 4.2348795
• Molar Refractivity: 81.1577 cm^3
• Polarizability: 30.225918 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