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

C25H24O4S2 — CID 146483926

IUPACethyl 3-benzylsulfanyl-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccccc2)c2c1C(c1ccc(OC)cc1)CCC2=O
InChIInChI=1S/C25H24O4S2/c1-3-29-24(27)23-21-19(17-9-11-18(28-2)12-10-17)13-14-20(26)22(21)25(31-23)30-15-16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3
InChIKeyDYAVCLMXKKXYBK-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.33
Rot. Bonds7

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

ethyl 3-benzylsulfanyl-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 146483926) has the molecular formula C25H24O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID146483926
Molecular FormulaC25H24O4S2
Molecular Weight452.60 g/mol
Exact Mass452.11
IUPAC Nameethyl 3-benzylsulfanyl-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccccc2)c2c1C(c1ccc(OC)cc1)CCC2=O
InChIInChI=1S/C25H24O4S2/c1-3-29-24(27)23-21-19(17-9-11-18(28-2)12-10-17)13-14-20(26)22(21)25(31-23)30-15-16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3
InChIKeyDYAVCLMXKKXYBK-UHFFFAOYSA-N
XLogP6.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfanyl-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 3-benzylsulfanyl-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 146483926) is ethyl 3-benzylsulfanyl-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 3-benzylsulfanyl-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SCc2ccccc2)c2c1C(c1ccc(OC)cc1)CCC2=O.
What is the InChIKey of ethyl 3-benzylsulfanyl-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is DYAVCLMXKKXYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4S2/c1-3-29-24(27)23-21-19(17-9-11-18(28-2)12-10-17)13-14-20(26)22(21)25(31-23)30-15-16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3.
What are the key properties of ethyl 3-benzylsulfanyl-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 3-benzylsulfanyl-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfanyl-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 146483926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).