[2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate

C18H15ClN2O3S — CID 2453296

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESN#Cc1cccc(NC(=O)COC(=O)CCSc2ccccc2Cl)c1
InChIInChI=1S/C18H15ClN2O3S/c19-15-6-1-2-7-16(15)25-9-8-18(23)24-12-17(22)21-14-5-3-4-13(10-14)11-20/h1-7,10H,8-9,12H2,(H,21,22)
InChIKeyAGMYESLQFJAGRQ-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.88
Rot. Bonds7

About [2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate

[2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate (PubChem CID 2453296) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
PubChem CID2453296
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESN#Cc1cccc(NC(=O)COC(=O)CCSc2ccccc2Cl)c1
InChIInChI=1S/C18H15ClN2O3S/c19-15-6-1-2-7-16(15)25-9-8-18(23)24-12-17(22)21-14-5-3-4-13(10-14)11-20/h1-7,10H,8-9,12H2,(H,21,22)
InChIKeyAGMYESLQFJAGRQ-UHFFFAOYSA-N
XLogP3.88
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856128
[2-(3-acetylanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 18293226
[2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191792
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 35575333
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 2095980
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133370
N-[3-(carbamoylamino)phenyl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 36823003
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
2-[(2-chlorophenyl)methylsulfanyl]-N-(3-cyanophenyl)acetamide
CID 9269727
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8526637
[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864825

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate (CID 2453296) is [2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate is N#Cc1cccc(NC(=O)COC(=O)CCSc2ccccc2Cl)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The InChIKey is AGMYESLQFJAGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c19-15-6-1-2-7-16(15)25-9-8-18(23)24-12-17(22)21-14-5-3-4-13(10-14)11-20/h1-7,10H,8-9,12H2,(H,21,22).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
[2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate has a molecular weight of 374.85 g/mol, XLogP of 3.88, 7 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-(2-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 2453296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).