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

C15H14O4S — CID 171457453

IUPACethyl 3-(furan-2-yl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(-c2ccco2)c2c1CCCC2=O
InChIInChI=1S/C15H14O4S/c1-2-18-15(17)13-9-5-3-6-10(16)12(9)14(20-13)11-7-4-8-19-11/h4,7-8H,2-3,5-6H2,1H3
InChIKeyIEBNAFKCUGDCMS-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.70
Rot. Bonds3

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

ethyl 3-(furan-2-yl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 171457453) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is ethyl 3-(furan-2-yl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(furan-2-yl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID171457453
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Nameethyl 3-(furan-2-yl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(-c2ccco2)c2c1CCCC2=O
InChIInChI=1S/C15H14O4S/c1-2-18-15(17)13-9-5-3-6-10(16)12(9)14(20-13)11-7-4-8-19-11/h4,7-8H,2-3,5-6H2,1H3
InChIKeyIEBNAFKCUGDCMS-UHFFFAOYSA-N
XLogP3.70
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 59088931
ethyl 2-(furan-2-yl)thiophene-3-carboxylate
CID 10376255
ethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 171457450
ethyl 4-(furan-2-yl)-5-methyl-1,3-thiazole-2-carboxylate
CID 62633596
ethyl 3-amino-5-(furan-2-yl)thiophene-2-carboxylate
CID 43155551
ethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 155563844
ethyl 7-oxo-3-[(2-phenylsulfanylacetyl)amino]-5,6-dihydro-4H-1-benzothiophene-2-carboxylate
CID 171980814
ethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate
CID 139237019
ethyl 3-methyl-5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-2-carboxylate
CID 55755739
methyl 3-amino-4-ethyl-5-(furan-2-yl)thiophene-2-carboxylate
CID 61313379
tert-butyl 3-amino-4-ethyl-5-(furan-2-yl)thiophene-2-carboxylate
CID 116687175
ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate
CID 1049198

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(furan-2-yl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 3-(furan-2-yl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 171457453) is ethyl 3-(furan-2-yl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 3-(furan-2-yl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 3-(furan-2-yl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(-c2ccco2)c2c1CCCC2=O.
What is the InChIKey of ethyl 3-(furan-2-yl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is IEBNAFKCUGDCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-2-18-15(17)13-9-5-3-6-10(16)12(9)14(20-13)11-7-4-8-19-11/h4,7-8H,2-3,5-6H2,1H3.
What are the key properties of ethyl 3-(furan-2-yl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 3-(furan-2-yl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(furan-2-yl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 171457453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).