4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid

C13H10ClN3O3S — CID 79561563

IUPAC4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
SMILESO=C(CSc1ccnc(C(=O)O)c1)Nc1cccnc1Cl
InChIInChI=1S/C13H10ClN3O3S/c14-12-9(2-1-4-16-12)17-11(18)7-21-8-3-5-15-10(6-8)13(19)20/h1-6H,7H2,(H,17,18)(H,19,20)
InChIKeyGZYMSQSPNUVPGX-UHFFFAOYSA-N
MW323.76 g/mol
LogP2.56
Rot. Bonds5

About 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid

4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid (PubChem CID 79561563) has the molecular formula C13H10ClN3O3S and a molecular weight of 323.76 g/mol. Its IUPAC name is 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
PubChem CID79561563
Molecular FormulaC13H10ClN3O3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC Name4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
SMILESO=C(CSc1ccnc(C(=O)O)c1)Nc1cccnc1Cl
InChIInChI=1S/C13H10ClN3O3S/c14-12-9(2-1-4-16-12)17-11(18)7-21-8-3-5-15-10(6-8)13(19)20/h1-6H,7H2,(H,17,18)(H,19,20)
InChIKeyGZYMSQSPNUVPGX-UHFFFAOYSA-N
XLogP2.56
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 52.56
H-Bond Donors ≤ 52
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 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid (CID 79561563) is 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid is O=C(CSc1ccnc(C(=O)O)c1)Nc1cccnc1Cl.
What is the InChIKey of 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The InChIKey is GZYMSQSPNUVPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3S/c14-12-9(2-1-4-16-12)17-11(18)7-21-8-3-5-15-10(6-8)13(19)20/h1-6H,7H2,(H,17,18)(H,19,20).
What are the key properties of 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid has a molecular weight of 323.76 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 79561563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).