ethyl 2-(2-chloropropanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 72084
• Molecular Formular: C14H18ClNO3S
• Molecular Mass: 315.81562
• Monoisotopic Mass: 315.06959212
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)OCC)NC(=O)C(Cl)C
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCCC2
• InChI: InChI=1S/C14H18ClNO3S/c1-3-19-14(18)11-9-6-4-5-7-10(9)20-13(11)16-12(17)8(2)15/h8H,3-7H2,1-2H3,(H,16,17)
• InChIKey: OVWGQECBFPPPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloropropanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloropropanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Ethyl 2-[(2-chloropropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• PubChem SID: 162104209
• PubChem CID: 4112479

CALCULATED PROPERTIES

• Acid pKa: 9.983506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.858467
• LogD (pH = 7.4): 4.8574057
• Log P: 4.858481
• Molar Refractivity: 80.628 cm^3
• Polarizability: 30.395763 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT