ethyl 1-benzyl-1,3-dioxo-1-benzothiophene-2-carboxylate

C18H16O4S — CID 14176857

IUPACethyl 1-benzyl-1,3-dioxo-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)C1=S(=O)(Cc2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C18H16O4S/c1-2-22-18(20)17-16(19)14-10-6-7-11-15(14)23(17,21)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyZSVKFJNYEHHERX-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.46
Rot. Bonds4

About ethyl 1-benzyl-1,3-dioxo-1-benzothiophene-2-carboxylate

ethyl 1-benzyl-1,3-dioxo-1-benzothiophene-2-carboxylate (PubChem CID 14176857) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 1-benzyl-1,3-dioxo-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-1,3-dioxo-1-benzothiophene-2-carboxylate
PubChem CID14176857
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Nameethyl 1-benzyl-1,3-dioxo-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)C1=S(=O)(Cc2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C18H16O4S/c1-2-22-18(20)17-16(19)14-10-6-7-11-15(14)23(17,21)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyZSVKFJNYEHHERX-UHFFFAOYSA-N
XLogP2.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
Dimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate
CID 2325684
3-(Ethoxymethyl)-1,1-dioxothiochromen-4-one
CID 12741890
1,1-Dioxo-3-(propoxymethyl)thiochromen-4-one
CID 12741891
(1,1,4-Trioxothiochromen-3-yl)methyl acetate
CID 12741897
(1,1,4-Trioxothiochromen-3-yl)methyl propanoate
CID 12741898
Ethyl 2-benzoyl-4-(2-thienyl)-2,3-butadienoate
CID 370285
Ethyl 3-(2-(methylthio)phenyl)-3-oxopropanoate
CID 292512
Ethyl 2-fluoro-2-(4-methylphenyl)sulfonyl-3-oxo-3-phenylpropanoate
CID 176438585
Ethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate
CID 14176858
Prop-2-ynyl 2-(diphenyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate
CID 135074397
Ethyl 2-benzoyl-3-phenyl-3-phenylsulfanylpropanoate
CID 101844353

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-1,3-dioxo-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-1,3-dioxo-1-benzothiophene-2-carboxylate (CID 14176857) is ethyl 1-benzyl-1,3-dioxo-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-1,3-dioxo-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-1,3-dioxo-1-benzothiophene-2-carboxylate is CCOC(=O)C1=S(=O)(Cc2ccccc2)c2ccccc2C1=O.
What is the InChIKey of ethyl 1-benzyl-1,3-dioxo-1-benzothiophene-2-carboxylate?
The InChIKey is ZSVKFJNYEHHERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c1-2-22-18(20)17-16(19)14-10-6-7-11-15(14)23(17,21)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 1-benzyl-1,3-dioxo-1-benzothiophene-2-carboxylate?
ethyl 1-benzyl-1,3-dioxo-1-benzothiophene-2-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-1,3-dioxo-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 14176857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).