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

C17H14O4S — CID 14176858

IUPACethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)C1=S(=O)(c2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C17H14O4S/c1-2-21-17(19)16-15(18)13-10-6-7-11-14(13)22(16,20)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyOLNMVOJXFWFKRO-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.32
Rot. Bonds3

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

ethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate (PubChem CID 14176858) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate
PubChem CID14176858
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Nameethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)C1=S(=O)(c2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C17H14O4S/c1-2-21-17(19)16-15(18)13-10-6-7-11-14(13)22(16,20)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyOLNMVOJXFWFKRO-UHFFFAOYSA-N
XLogP2.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.32
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
(1,1,4-Trioxothiochromen-3-yl)methyl acetate
CID 12741897
(1,1,4-Trioxothiochromen-3-yl)methyl propanoate
CID 12741898
Ethyl 3-(2-(methylthio)phenyl)-3-oxopropanoate
CID 292512
Methyl 2-fluoro-3-oxo-1-benzothiophene-2-carboxylate
CID 135040813
Ethyl 2-fluoro-2-(4-methylphenyl)sulfonyl-3-oxo-3-phenylpropanoate
CID 176438585
methyl (2R)-2-fluoro-3-oxo-1-benzothiophene-2-carboxylate
CID 176438828
Zsvkfjnyehherx-uhfffaoysa-
CID 14176857
Prop-2-ynyl 2-(diphenyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate
CID 135074397
Ethyl 2-benzoyl-3-phenyl-3-phenylsulfanylpropanoate
CID 101844353
Ethyl 3-(4-fluorophenyl)-2-(2-methylsulfanylphenyl)-3-oxopropanoate
CID 69843858

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate (CID 14176858) is ethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate is CCOC(=O)C1=S(=O)(c2ccccc2)c2ccccc2C1=O.
What is the InChIKey of ethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate?
The InChIKey is OLNMVOJXFWFKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4S/c1-2-21-17(19)16-15(18)13-10-6-7-11-14(13)22(16,20)12-8-4-3-5-9-12/h3-11H,2H2,1H3.
What are the key properties of ethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate?
ethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate has a molecular weight of 314.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 14176858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).