ethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

C25H24O5S2 — CID 146160813

IUPACethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(S(=O)Cc2ccccc2)c2c1CC(c1ccc(OC)cc1)CC2=O
InChIInChI=1S/C25H24O5S2/c1-3-30-24(27)23-20-13-18(17-9-11-19(29-2)12-10-17)14-21(26)22(20)25(31-23)32(28)15-16-7-5-4-6-8-16/h4-12,18H,3,13-15H2,1-2H3
InChIKeyQNCASOJPIKWSHP-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.15
Rot. Bonds7

About ethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

ethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 146160813) has the molecular formula C25H24O5S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is ethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID146160813
Molecular FormulaC25H24O5S2
Molecular Weight468.60 g/mol
Exact Mass468.11
IUPAC Nameethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(S(=O)Cc2ccccc2)c2c1CC(c1ccc(OC)cc1)CC2=O
InChIInChI=1S/C25H24O5S2/c1-3-30-24(27)23-20-13-18(17-9-11-19(29-2)12-10-17)14-21(26)22(20)25(31-23)32(28)15-16-7-5-4-6-8-16/h4-12,18H,3,13-15H2,1-2H3
InChIKeyQNCASOJPIKWSHP-UHFFFAOYSA-N
XLogP5.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 11861269
ethyl 3-benzylsulfanyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 2820229
ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 146160814
ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123503
ethyl 3-benzylsulfanyl-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 146483926
benzyl (4S,7R)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1268671
ethyl (4S,7S)-4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6959991
benzyl (6R)-6-(4-ethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645017
ethyl (4S,7S)-7-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007466
ethyl 4-(4-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103097
ethyl (4R,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089906
benzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090445

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 146160813) is ethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(S(=O)Cc2ccccc2)c2c1CC(c1ccc(OC)cc1)CC2=O.
What is the InChIKey of ethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is QNCASOJPIKWSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5S2/c1-3-30-24(27)23-20-13-18(17-9-11-19(29-2)12-10-17)14-21(26)22(20)25(31-23)32(28)15-16-7-5-4-6-8-16/h4-12,18H,3,13-15H2,1-2H3.
What are the key properties of ethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 146160813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).