[2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate

C17H16N2O3S — CID 7847482

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCc1cc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)sc1C
InChIInChI=1S/C17H16N2O3S/c1-3-13-8-15(23-11(13)2)17(21)22-10-16(20)19-14-6-4-12(9-18)5-7-14/h4-8H,3,10H2,1-2H3,(H,19,20)
InChIKeyMOORVUYXESNAPP-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.29
Rot. Bonds5

About [2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate

[2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate (PubChem CID 7847482) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
PubChem CID7847482
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCc1cc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)sc1C
InChIInChI=1S/C17H16N2O3S/c1-3-13-8-15(23-11(13)2)17(21)22-10-16(20)19-14-6-4-12(9-18)5-7-14/h4-8H,3,10H2,1-2H3,(H,19,20)
InChIKeyMOORVUYXESNAPP-UHFFFAOYSA-N
XLogP3.29
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847451
(4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801098
[2-(4-methylanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683646
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801042
[2-(4-methoxyanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683649
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847473
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418970
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418679
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7262631
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate (CID 7847482) is [2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate is CCc1cc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)sc1C.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate?
The InChIKey is MOORVUYXESNAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-3-13-8-15(23-11(13)2)17(21)22-10-16(20)19-14-6-4-12(9-18)5-7-14/h4-8H,3,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 7847482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).