methyl 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate

C16H15ClN2O3S — CID 55671008

IUPACmethyl 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CSCc2cccnc2)ccc1Cl
InChIInChI=1S/C16H15ClN2O3S/c1-22-16(21)13-7-12(4-5-14(13)17)19-15(20)10-23-9-11-3-2-6-18-8-11/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyRBMOLTOSYPPVTE-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.39
Rot. Bonds6

About methyl 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate

methyl 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate (PubChem CID 55671008) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
PubChem CID55671008
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Namemethyl 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CSCc2cccnc2)ccc1Cl
InChIInChI=1S/C16H15ClN2O3S/c1-22-16(21)13-7-12(4-5-14(13)17)19-15(20)10-23-9-11-3-2-6-18-8-11/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyRBMOLTOSYPPVTE-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-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
CID 55669322
N-(5-chloro-2,4-dimethoxyphenyl)-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 55666455
N-[4-(aminomethyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 166227163
methyl 2-chloro-5-[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]benzoate
CID 55762087
2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 36542410
N-[4-(ethylsulfonylamino)phenyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 55981281
N-(9-ethylcarbazol-3-yl)-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 55667339
N-(4-methoxy-2-pyridinyl)-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 75434522
2-[(3-methoxyphenyl)methylsulfanyl]-N-pyridin-4-ylacetamide
CID 75482272
methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 38238559
N-(3-acetamidophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309885
2-[(3-chlorophenyl)methylsulfanyl]-N-pyridin-4-ylacetamide
CID 27700031

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate (CID 55671008) is methyl 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CSCc2cccnc2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate?
The InChIKey is RBMOLTOSYPPVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-22-16(21)13-7-12(4-5-14(13)17)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 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate?
methyl 2-chloro-5-[[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 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 55671008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).