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

C18H18O3S2 — CID 2778810

IUPACethyl 3-benzylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccccc2)c2c1CCCC2=O
InChIInChI=1S/C18H18O3S2/c1-2-21-17(20)16-13-9-6-10-14(19)15(13)18(23-16)22-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyHHGLCIVVJISXCA-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.74
Rot. Bonds5

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

ethyl 3-benzylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 2778810) has the molecular formula C18H18O3S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID2778810
Molecular FormulaC18H18O3S2
Molecular Weight346.47 g/mol
Exact Mass346.07
IUPAC Nameethyl 3-benzylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccccc2)c2c1CCCC2=O
InChIInChI=1S/C18H18O3S2/c1-2-21-17(20)16-13-9-6-10-14(19)15(13)18(23-16)22-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyHHGLCIVVJISXCA-UHFFFAOYSA-N
XLogP4.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-(benzylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778741
Ethyl 3-(methylthio)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778748
Ethyl 4,5,6,7-tetrahydro-3-((1-methylethyl)thio)-4-oxobenzo(c)thiophene-1-carboxylate
CID 2820027
Isopropyl 6,6-dimethyl-3-(methylthio)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2820176
Ethyl 3-(Butylthio)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778745
Ethyl 3-[(2-ethoxy-2-oxoethyl)thio]-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778750
Ethyl 4-oxo-3-(propylthio)-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778813
ethyl 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 2820181
Ethyl 3-(sec-butylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778735
Ethyl 3-(ethylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778817
Ethyl 3-(allylthio)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778818
ethyl 3-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 2820065

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 3-benzylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 2778810) is ethyl 3-benzylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 3-benzylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SCc2ccccc2)c2c1CCCC2=O.
What is the InChIKey of ethyl 3-benzylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is HHGLCIVVJISXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S2/c1-2-21-17(20)16-13-9-6-10-14(19)15(13)18(23-16)22-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3.
What are the key properties of ethyl 3-benzylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 3-benzylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.74, 5 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-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2778810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).