[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate

C14H11ClO4S — CID 2097878

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H11ClO4S/c1-18-10-4-2-3-9(7-10)14(17)19-8-11(16)12-5-6-13(15)20-12/h2-7H,8H2,1H3
InChIKeyMFIDLJSYUBOEPP-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.45
Rot. Bonds5

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate (PubChem CID 2097878) has the molecular formula C14H11ClO4S and a molecular weight of 310.76 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate
PubChem CID2097878
Molecular FormulaC14H11ClO4S
Molecular Weight310.76 g/mol
Exact Mass310.01
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H11ClO4S/c1-18-10-4-2-3-9(7-10)14(17)19-8-11(16)12-5-6-13(15)20-12/h2-7H,8H2,1H3
InChIKeyMFIDLJSYUBOEPP-UHFFFAOYSA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
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1-(5-chlorothiophen-2-yl)-2-[(3-methoxyphenyl)methyl-methylamino]ethanone
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[2-(3-methoxyphenyl)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]benzoate
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[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate (CID 2097878) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)c2ccc(Cl)s2)c1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate?
The InChIKey is MFIDLJSYUBOEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4S/c1-18-10-4-2-3-9(7-10)14(17)19-8-11(16)12-5-6-13(15)20-12/h2-7H,8H2,1H3.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate has a molecular weight of 310.76 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate is sourced from PubChem (CID 2097878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).