ethyl 2-(2-chloropropanamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

• ChemBase ID: 72377
• Molecular Formular: C15H20ClNO3S
• Molecular Mass: 329.8422
• Monoisotopic Mass: 329.08524219
• SMILES: c1(c(c2c(s1)CCCCC2)C(=O)OCC)NC(=O)C(Cl)C
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCCCC2
• InChI: InChI=1S/C15H20ClNO3S/c1-3-20-15(19)12-10-7-5-4-6-8-11(10)21-14(12)17-13(18)9(2)16/h9H,3-8H2,1-2H3,(H,17,18)
• InChIKey: FCOSMKNRFHIRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloropropanamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloropropanamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• Synonyms: Ethyl 2-[(2-chloropropanoyl)amino]-5,6,7,8-tetra-hydro-4H-cyclohepta[b]thiophene-3-carboxylate; ethyl 2-[(2-chloropropanoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03030138
• PubChem SID: 162037372
• PubChem CID: 45496492

CALCULATED PROPERTIES

• Acid pKa: 9.983518
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3030357
• LogD (pH = 7.4): 5.3019743
• Log P: 5.3030496
• Molar Refractivity: 85.229 cm^3
• Polarizability: 32.221695 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 3.363

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%