methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate

C16H15ClN2O3S — CID 55669322

IUPACmethyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CSCc2cccnc2)c1
InChIInChI=1S/C16H15ClN2O3S/c1-22-16(21)12-4-5-13(17)14(7-12)19-15(20)10-23-9-11-3-2-6-18-8-11/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyRYPKQMDQIJKUAW-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.39
Rot. Bonds6

About methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate

methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate (PubChem CID 55669322) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
PubChem CID55669322
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Namemethyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CSCc2cccnc2)c1
InChIInChI=1S/C16H15ClN2O3S/c1-22-16(21)12-4-5-13(17)14(7-12)19-15(20)10-23-9-11-3-2-6-18-8-11/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyRYPKQMDQIJKUAW-UHFFFAOYSA-N
XLogP3.39
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 92681215
methyl 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
CID 55671008
methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate
CID 109023727
N-(5-chloro-2,4-dimethoxyphenyl)-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 55666455
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 110697209
methyl 4-chloro-3-(pyridin-3-ylcarbamoylamino)benzoate
CID 110706425
methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999940
N-(4-methoxy-2-pyridinyl)-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 75434522
methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109157989
N-[2-(3-methoxypropoxy)phenyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 86830228
methyl 4-chloro-3-[[2-[2-(3-methoxyphenyl)ethylamino]acetyl]amino]benzoate
CID 109000946

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate (CID 55669322) is methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CSCc2cccnc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate?
The InChIKey is RYPKQMDQIJKUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-22-16(21)12-4-5-13(17)14(7-12)19-15(20)10-23-9-11-3-2-6-18-8-11/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate has a molecular weight of 350.83 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 55669322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).