[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

C16H14N2O3S — CID 8877942

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cccc(C#N)c2)c(C)s1
InChIInChI=1S/C16H14N2O3S/c1-10-6-14(11(2)22-10)16(20)21-9-15(19)18-13-5-3-4-12(7-13)8-17/h3-7H,9H2,1-2H3,(H,18,19)
InChIKeyKOMBCWYDZSAHNA-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.03
Rot. Bonds4

About [2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 8877942) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID8877942
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cccc(C#N)c2)c(C)s1
InChIInChI=1S/C16H14N2O3S/c1-10-6-14(11(2)22-10)16(20)21-9-15(19)18-13-5-3-4-12(7-13)8-17/h3-7H,9H2,1-2H3,(H,18,19)
InChIKeyKOMBCWYDZSAHNA-UHFFFAOYSA-N
XLogP3.03
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771765
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966209
[2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146865
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
[2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648305
[2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate
CID 7152462
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735360
[2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835448
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837685
[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864825
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648215
[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790854

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (CID 8877942) is [2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2cccc(C#N)c2)c(C)s1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is KOMBCWYDZSAHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-10-6-14(11(2)22-10)16(20)21-9-15(19)18-13-5-3-4-12(7-13)8-17/h3-7H,9H2,1-2H3,(H,18,19).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 314.37 g/mol, XLogP of 3.03, 4 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] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 8877942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).