[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate

C21H16N2O3S — CID 7735360

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OCC(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C21H16N2O3S/c1-14-5-7-16(8-6-14)18-9-10-27-20(18)21(25)26-13-19(24)23-17-4-2-3-15(11-17)12-22/h2-11H,13H2,1H3,(H,23,24)
InChIKeyGDSHYCSKENKUHP-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.39
Rot. Bonds5

About [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate

[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 7735360) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID7735360
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OCC(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C21H16N2O3S/c1-14-5-7-16(8-6-14)18-9-10-27-20(18)21(25)26-13-19(24)23-17-4-2-3-15(11-17)12-22/h2-11H,13H2,1H3,(H,23,24)
InChIKeyGDSHYCSKENKUHP-UHFFFAOYSA-N
XLogP4.39
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 9192526
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8922975
[2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771765
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837685
[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877942
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 2095980
3-[2-(3-cyanoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336183
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856128
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735355
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966209

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate (CID 7735360) is [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2ccsc2C(=O)OCC(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is GDSHYCSKENKUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-14-5-7-16(8-6-14)18-9-10-27-20(18)21(25)26-13-19(24)23-17-4-2-3-15(11-17)12-22/h2-11H,13H2,1H3,(H,23,24).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 7735360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).