[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

C18H18ClNO5S — CID 5028075

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(SC)ccc2Cl)c(OC)c1
InChIInChI=1S/C18H18ClNO5S/c1-23-11-4-7-15(16(8-11)24-2)20-17(21)10-25-18(22)13-9-12(26-3)5-6-14(13)19/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyYSOKLBMBRIVJOT-UHFFFAOYSA-N
MW395.86 g/mol
LogP3.87
Rot. Bonds7

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 5028075) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID5028075
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(SC)ccc2Cl)c(OC)c1
InChIInChI=1S/C18H18ClNO5S/c1-23-11-4-7-15(16(8-11)24-2)20-17(21)10-25-18(22)13-9-12(26-3)5-6-14(13)19/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyYSOKLBMBRIVJOT-UHFFFAOYSA-N
XLogP3.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Chloro-N-(4-ethoxyphenyl)-5-(methylthio)benzamide
CID 603984
2-Chloro-N-(4-methoxyphenyl)-5-(methylthio)benzamide
CID 847891
N-(2,4-dimethoxyphenyl)-2-(methylthio)benzamide
CID 961962
2-chloro-5-(methylthio)-N-[4-(pentyloxy)phenyl]benzamide
CID 2227910
[2-(5-Tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2119029
[2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2363119
2-chloro-N-(2-ethoxyphenyl)-5-methylsulfanylbenzamide
CID 2550769
[2-(4-Chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 4326989
Acetic acid, (2-((4-chlorobenzoyl)amino)-5-methoxyphenoxy)-
CID 201680
N-[4-(2-amino-2-oxoethoxy)phenyl]-2-chloro-5-(methylthio)benzamide
CID 1301144
2-chloro-N-(2,4-dimethoxyphenyl)benzamide
CID 722324
[2-(2,4-Dimethoxyanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 2123975

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (CID 5028075) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is COc1ccc(NC(=O)COC(=O)c2cc(SC)ccc2Cl)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is YSOKLBMBRIVJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-23-11-4-7-15(16(8-11)24-2)20-17(21)10-25-18(22)13-9-12(26-3)5-6-14(13)19/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 395.86 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 5028075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).