[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C19H18N2O4S — CID 7790854

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c(C)s1
InChIInChI=1S/C19H18N2O4S/c1-12-9-16(13(2)26-12)17(22)7-8-19(24)25-11-18(23)21-15-5-3-14(10-20)4-6-15/h3-6,9H,7-8,11H2,1-2H3,(H,21,23)
InChIKeyXJGOZKRHDBWOFQ-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.38
Rot. Bonds7

About [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 7790854) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID7790854
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c(C)s1
InChIInChI=1S/C19H18N2O4S/c1-12-9-16(13(2)26-12)17(22)7-8-19(24)25-11-18(23)21-15-5-3-14(10-20)4-6-15/h3-6,9H,7-8,11H2,1-2H3,(H,21,23)
InChIKeyXJGOZKRHDBWOFQ-UHFFFAOYSA-N
XLogP3.38
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7400180
[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212983
[2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18229917
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18282884
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 41239408
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 9457911
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877942
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 16588609
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18226281
4-(2,5-dimethylthiophen-3-yl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 9416232
[2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847482

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 7790854) is [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c(C)s1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is XJGOZKRHDBWOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-12-9-16(13(2)26-12)17(22)7-8-19(24)25-11-18(23)21-15-5-3-14(10-20)4-6-15/h3-6,9H,7-8,11H2,1-2H3,(H,21,23).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 370.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 7790854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).