ethyl 3-[(2-ethoxy-2-oxoethyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

• ChemBase ID: 82561
• Molecular Formular: C15H18O5S2
• Molecular Mass: 342.43042
• Monoisotopic Mass: 342.05956568
• SMILES: s1c(c2c(c1C(=O)OCC)CCCC2=O)SCC(=O)OCC
• Canonical SMILES: CCOC(=O)CSc1sc(c2c1C(=O)CCC2)C(=O)OCC
• InChI: InChI=1S/C15H18O5S2/c1-3-19-11(17)8-21-15-12-9(6-5-7-10(12)16)13(22-15)14(18)20-4-2/h3-8H2,1-2H3
• InChIKey: XCOXOTJHYIPVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2-ethoxy-2-oxoethyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
• IUPAC Traditional name: ethyl 3-[(2-ethoxy-2-oxoethyl)sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
• Synonyms: ethyl 3-[(2-ethoxy-2-oxoethyl)thio]-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate

Database IDs

• CAS Number: 172516-34-6
• MDL Number: MFCD00085075
• PubChem SID: 162069680
• PubChem CID: 2778750

CALCULATED PROPERTIES

• Acid pKa: 15.673956
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0178554
• LogD (pH = 7.4): 3.0178554
• Log P: 3.0178554
• Molar Refractivity: 85.6592 cm^3
• Polarizability: 33.2713 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true