[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C18H15ClN2O4S — CID 8014067

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H15ClN2O4S/c1-24-16-8-13(26-2)5-6-14(16)18(23)25-10-17(22)21-12-4-3-11(9-20)15(19)7-12/h3-8H,10H2,1-2H3,(H,21,22)
InChIKeyWHXHPKKTMMIIED-UHFFFAOYSA-N
MW390.85 g/mol
LogP3.74
Rot. Bonds6

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 8014067) has the molecular formula C18H15ClN2O4S and a molecular weight of 390.85 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID8014067
Molecular FormulaC18H15ClN2O4S
Molecular Weight390.85 g/mol
Exact Mass390.04
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H15ClN2O4S/c1-24-16-8-13(26-2)5-6-14(16)18(23)25-10-17(22)21-12-4-3-11(9-20)15(19)7-12/h3-8H,10H2,1-2H3,(H,21,22)
InChIKeyWHXHPKKTMMIIED-UHFFFAOYSA-N
XLogP3.74
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768942
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8020366
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8870123
[2-(4-nitroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014654
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014279
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2673777
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014061
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014292
[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2693253
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927109
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724580

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 8014067) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is WHXHPKKTMMIIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4S/c1-24-16-8-13(26-2)5-6-14(16)18(23)25-10-17(22)21-12-4-3-11(9-20)15(19)7-12/h3-8H,10H2,1-2H3,(H,21,22).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 390.85 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 8014067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).