(2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate

C16H11ClO4S — CID 8554562

IUPAC(2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)c2cccs2)oc2ccc(Cl)cc12
InChIInChI=1S/C16H11ClO4S/c1-9-11-7-10(17)4-5-13(11)21-15(9)16(19)20-8-12(18)14-3-2-6-22-14/h2-7H,8H2,1H3
InChIKeySKHWGJMOSKXYLW-UHFFFAOYSA-N
MW334.78 g/mol
LogP4.50
Rot. Bonds4

About (2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate

(2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8554562) has the molecular formula C16H11ClO4S and a molecular weight of 334.78 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8554562
Molecular FormulaC16H11ClO4S
Molecular Weight334.78 g/mol
Exact Mass334.01
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)c2cccs2)oc2ccc(Cl)cc12
InChIInChI=1S/C16H11ClO4S/c1-9-11-7-10(17)4-5-13(11)21-15(9)16(19)20-8-12(18)14-3-2-6-22-14/h2-7H,8H2,1H3
InChIKeySKHWGJMOSKXYLW-UHFFFAOYSA-N
XLogP4.50
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856
2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 78831811
(2-morpholin-4-yl-2-oxoethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554196
[2-(4-acetylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554531
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555876
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 46818571
(2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7904042
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554370
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 18282506
[2-(3-fluorophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8675985
(2-oxo-2-thiophen-2-ylethyl) 1-benzofuran-2-carboxylate
CID 7194073
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555890

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate (CID 8554562) is (2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)c2cccs2)oc2ccc(Cl)cc12.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is SKHWGJMOSKXYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO4S/c1-9-11-7-10(17)4-5-13(11)21-15(9)16(19)20-8-12(18)14-3-2-6-22-14/h2-7H,8H2,1H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 334.78 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8554562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).