[2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate

C14H9ClN2O3S — CID 7146865

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H9ClN2O3S/c15-12-5-4-11(21-12)14(19)20-8-13(18)17-10-3-1-2-9(6-10)7-16/h1-6H,8H2,(H,17,18)
InChIKeyCCWTXOXWWWNILK-UHFFFAOYSA-N
MW320.76 g/mol
LogP3.07
Rot. Bonds4

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

[2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate (PubChem CID 7146865) has the molecular formula C14H9ClN2O3S and a molecular weight of 320.76 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
PubChem CID7146865
Molecular FormulaC14H9ClN2O3S
Molecular Weight320.76 g/mol
Exact Mass320.00
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H9ClN2O3S/c15-12-5-4-11(21-12)14(19)20-8-13(18)17-10-3-1-2-9(6-10)7-16/h1-6H,8H2,(H,17,18)
InChIKeyCCWTXOXWWWNILK-UHFFFAOYSA-N
XLogP3.07
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864825
[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877942
[2-(3-cyanoanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650045
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
[2-(3-cyanoanilino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771765
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146864
cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020628
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966209
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133370
[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-oxo-2-(4-propoxycarbonylanilino)ethyl] 5-chlorothiophene-2-carboxylate
CID 7146518

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate (CID 7146865) is [2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate is N#Cc1cccc(NC(=O)COC(=O)c2ccc(Cl)s2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The InChIKey is CCWTXOXWWWNILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3S/c15-12-5-4-11(21-12)14(19)20-8-13(18)17-10-3-1-2-9(6-10)7-16/h1-6H,8H2,(H,17,18).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
[2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate has a molecular weight of 320.76 g/mol, XLogP of 3.07, 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] 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 7146865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).