methyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate

C16H15ClN2O3S — CID 24991111

IUPACmethyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)CCSc1ccccn1
InChIInChI=1S/C16H15ClN2O3S/c1-22-16(21)12-6-5-11(17)10-13(12)19-14(20)7-9-23-15-4-2-3-8-18-15/h2-6,8,10H,7,9H2,1H3,(H,19,20)
InChIKeyACAYZIFOJJIFLZ-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.64
Rot. Bonds6

About methyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate

methyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate (PubChem CID 24991111) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is methyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate
PubChem CID24991111
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Namemethyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)CCSc1ccccn1
InChIInChI=1S/C16H15ClN2O3S/c1-22-16(21)12-6-5-11(17)10-13(12)19-14(20)7-9-23-15-4-2-3-8-18-15/h2-6,8,10H,7,9H2,1H3,(H,19,20)
InChIKeyACAYZIFOJJIFLZ-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate?
The IUPAC name of methyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate (CID 24991111) is methyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate?
The canonical SMILES for methyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate is COC(=O)c1ccc(Cl)cc1NC(=O)CCSc1ccccn1.
What is the InChIKey of methyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate?
The InChIKey is ACAYZIFOJJIFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-22-16(21)12-6-5-11(17)10-13(12)19-14(20)7-9-23-15-4-2-3-8-18-15/h2-6,8,10H,7,9H2,1H3,(H,19,20).
What are the key properties of methyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate?
methyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate has a molecular weight of 350.83 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate is sourced from PubChem (CID 24991111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).