2-cyano-N-[3-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl]acetamide

• ChemBase ID: 36846
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(c(sc2c1CCCCC2)NC(=O)CC#N)C(=O)N1CCOCC1
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCCC2
• InChI: InChI=1S/C17H21N3O3S/c18-7-6-14(21)19-16-15(17(22)20-8-10-23-11-9-20)12-4-2-1-3-5-13(12)24-16/h1-6,8-11H2,(H,19,21)
• InChIKey: FWECHBRSTMTPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[3-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl]acetamide
• IUPAC Traditional name: 2-cyano-N-[3-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl]acetamide
• Synonyms: 2-Cyano-N-[3-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl]acetamide

Database IDs

• MDL Number: MFCD03945359
• PubChem SID: 161000153
• PubChem CID: 3263275

CALCULATED PROPERTIES

• Acid pKa: 10.193865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.866317
• LogD (pH = 7.4): 2.8656628
• Log P: 2.8663256
• Molar Refractivity: 92.4777 cm^3
• Polarizability: 34.141655 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false