[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate

C15H11ClN2O3S — CID 7798898

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
SMILESN#Cc1ccc(NC(=O)COC(=O)Cc2cccs2)cc1Cl
InChIInChI=1S/C15H11ClN2O3S/c16-13-6-11(4-3-10(13)8-17)18-14(19)9-21-15(20)7-12-2-1-5-22-12/h1-6H,7,9H2,(H,18,19)
InChIKeyBGQIUHHEOUMNLD-UHFFFAOYSA-N
MW334.78 g/mol
LogP3.00
Rot. Bonds5

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate (PubChem CID 7798898) has the molecular formula C15H11ClN2O3S and a molecular weight of 334.78 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
PubChem CID7798898
Molecular FormulaC15H11ClN2O3S
Molecular Weight334.78 g/mol
Exact Mass334.02
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
SMILESN#Cc1ccc(NC(=O)COC(=O)Cc2cccs2)cc1Cl
InChIInChI=1S/C15H11ClN2O3S/c16-13-6-11(4-3-10(13)8-17)18-14(19)9-21-15(20)7-12-2-1-5-22-12/h1-6H,7,9H2,(H,18,19)
InChIKeyBGQIUHHEOUMNLD-UHFFFAOYSA-N
XLogP3.00
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate (CID 7798898) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate is N#Cc1ccc(NC(=O)COC(=O)Cc2cccs2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate?
The InChIKey is BGQIUHHEOUMNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3S/c16-13-6-11(4-3-10(13)8-17)18-14(19)9-21-15(20)7-12-2-1-5-22-12/h1-6H,7,9H2,(H,18,19).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate has a molecular weight of 334.78 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate is sourced from PubChem (CID 7798898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).