ethyl 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

C24H22O3S2 — CID 2820189

IUPACethyl 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccccc2)c2c1CC(c1ccccc1)CC2=O
InChIInChI=1S/C24H22O3S2/c1-2-27-23(26)22-19-13-18(17-11-7-4-8-12-17)14-20(25)21(19)24(29-22)28-15-16-9-5-3-6-10-16/h3-12,18H,2,13-15H2,1H3
InChIKeyFCOUCTODNTVXJR-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.13
Rot. Bonds6

About ethyl 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

ethyl 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 2820189) has the molecular formula C24H22O3S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID2820189
Molecular FormulaC24H22O3S2
Molecular Weight422.57 g/mol
Exact Mass422.10
IUPAC Nameethyl 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccccc2)c2c1CC(c1ccccc1)CC2=O
InChIInChI=1S/C24H22O3S2/c1-2-27-23(26)22-19-13-18(17-11-7-4-8-12-17)14-20(25)21(19)24(29-22)28-15-16-9-5-3-6-10-16/h3-12,18H,2,13-15H2,1H3
InChIKeyFCOUCTODNTVXJR-UHFFFAOYSA-N
XLogP6.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 2820189) is ethyl 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SCc2ccccc2)c2c1CC(c1ccccc1)CC2=O.
What is the InChIKey of ethyl 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is FCOUCTODNTVXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O3S2/c1-2-27-23(26)22-19-13-18(17-11-7-4-8-12-17)14-20(25)21(19)24(29-22)28-15-16-9-5-3-6-10-16/h3-12,18H,2,13-15H2,1H3.
What are the key properties of ethyl 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2820189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).