ethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

C18H18O4S2 — CID 11861269

IUPACethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc([S@](C)=O)c2c1C[C@@H](c1ccccc1)CC2=O
InChIInChI=1S/C18H18O4S2/c1-3-22-17(20)16-13-9-12(11-7-5-4-6-8-11)10-14(19)15(13)18(23-16)24(2)21/h4-8,12H,3,9-10H2,1-2H3/t12-,24+/m1/s1
InChIKeyPXJXJOFXDLZORR-YYUOZPCZSA-N
MW362.47 g/mol
LogP3.57
Rot. Bonds4

About ethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

ethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 11861269) has the molecular formula C18H18O4S2 and a molecular weight of 362.47 g/mol. Its IUPAC name is ethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID11861269
Molecular FormulaC18H18O4S2
Molecular Weight362.47 g/mol
Exact Mass362.06
IUPAC Nameethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc([S@](C)=O)c2c1C[C@@H](c1ccccc1)CC2=O
InChIInChI=1S/C18H18O4S2/c1-3-22-17(20)16-13-9-12(11-7-5-4-6-8-11)10-14(19)15(13)18(23-16)24(2)21/h4-8,12H,3,9-10H2,1-2H3/t12-,24+/m1/s1
InChIKeyPXJXJOFXDLZORR-YYUOZPCZSA-N
XLogP3.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate with MolForge

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Related Compounds

ethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 146160813
ethyl 3-benzylsulfanyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 2820229
ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 61385455
ethyl (4S,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28595532
ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 154166964
ethyl 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate
CID 5194791
ethyl 1,5-diphenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 122367862
ethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285654
ethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate
CID 141130050
ethyl 2-(3-phenylcyclobutylidene)acetate
CID 178132588
ethyl (6R)-6-(3-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866785
ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 146160814

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 11861269) is ethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc([S@](C)=O)c2c1C[C@@H](c1ccccc1)CC2=O.
What is the InChIKey of ethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is PXJXJOFXDLZORR-YYUOZPCZSA-N. The full InChI is InChI=1S/C18H18O4S2/c1-3-22-17(20)16-13-9-12(11-7-5-4-6-8-11)10-14(19)15(13)18(23-16)24(2)21/h4-8,12H,3,9-10H2,1-2H3/t12-,24+/m1/s1.
What are the key properties of ethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 11861269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).