[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate

C15H13ClN2O3S — CID 2539888

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)Nc1cccnc1Cl
InChIInChI=1S/C15H13ClN2O3S/c1-22-12-7-3-2-5-10(12)15(20)21-9-13(19)18-11-6-4-8-17-14(11)16/h2-8H,9H2,1H3,(H,18,19)
InChIKeyDAJYJWHBSQAFMZ-UHFFFAOYSA-N
MW336.80 g/mol
LogP3.25
Rot. Bonds5

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 2539888) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID2539888
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)Nc1cccnc1Cl
InChIInChI=1S/C15H13ClN2O3S/c1-22-12-7-3-2-5-10(12)15(20)21-9-13(19)18-11-6-4-8-17-14(11)16/h2-8H,9H2,1H3,(H,18,19)
InChIKeyDAJYJWHBSQAFMZ-UHFFFAOYSA-N
XLogP3.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate (CID 2539888) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCC(=O)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is DAJYJWHBSQAFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3S/c1-22-12-7-3-2-5-10(12)15(20)21-9-13(19)18-11-6-4-8-17-14(11)16/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 336.80 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 2539888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).