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

• ChemBase ID: 72081
• Molecular Formular: C14H18ClNO3S
• Molecular Mass: 315.81562
• Monoisotopic Mass: 315.06959212
• SMILES: c1(c(c2c(s1)CC(CC2)C)C(=O)OC)NC(=O)C(Cl)C
• Canonical SMILES: COC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCC(C2)C
• InChI: InChI=1S/C14H18ClNO3S/c1-7-4-5-9-10(6-7)20-13(11(9)14(18)19-3)16-12(17)8(2)15/h7-8H,4-6H2,1-3H3,(H,16,17)
• InChIKey: POEFOJDJXQSYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103972
• PubChem CID: 71299939

CALCULATED PROPERTIES

• Acid pKa: 9.981769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.788678
• LogD (pH = 7.4): 4.7876124
• Log P: 4.788692
• Molar Refractivity: 80.428 cm^3
• Polarizability: 30.395742 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT