[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

C15H11ClN2O3S — CID 2502300

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H11ClN2O3S/c1-9-4-5-22-14(9)15(20)21-8-13(19)18-11-3-2-10(7-17)12(16)6-11/h2-6H,8H2,1H3,(H,18,19)
InChIKeyHPQFHDIWYLSKSA-UHFFFAOYSA-N
MW334.78 g/mol
LogP3.38
Rot. Bonds4

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2502300) 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] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2502300
Molecular FormulaC15H11ClN2O3S
Molecular Weight334.78 g/mol
Exact Mass334.02
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H11ClN2O3S/c1-9-4-5-22-14(9)15(20)21-8-13(19)18-11-3-2-10(7-17)12(16)6-11/h2-6H,8H2,1H3,(H,18,19)
InChIKeyHPQFHDIWYLSKSA-UHFFFAOYSA-N
XLogP3.38
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2715202
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615
[2-(3-chloroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502493
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 55427685
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2430405
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-acetamidoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835033
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927109
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724580
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694690
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8020366

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2502300) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is HPQFHDIWYLSKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3S/c1-9-4-5-22-14(9)15(20)21-8-13(19)18-11-3-2-10(7-17)12(16)6-11/h2-6H,8H2,1H3,(H,18,19).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 334.78 g/mol, XLogP of 3.38, 4 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] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2502300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).