5-chloro-N-ethoxy-6-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboxamide

C12H13ClN4O2S — CID 51106306

IUPAC5-chloro-N-ethoxy-6-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboxamide
SMILESCCONC(=O)c1cnc(Sc2nccn2C)c(Cl)c1
InChIInChI=1S/C12H13ClN4O2S/c1-3-19-16-10(18)8-6-9(13)11(15-7-8)20-12-14-4-5-17(12)2/h4-7H,3H2,1-2H3,(H,16,18)
InChIKeyAXWZQJFEKRZINB-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.30
Rot. Bonds5

About 5-chloro-N-ethoxy-6-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboxamide

5-chloro-N-ethoxy-6-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboxamide (PubChem CID 51106306) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is 5-chloro-N-ethoxy-6-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-ethoxy-6-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboxamide
PubChem CID51106306
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name5-chloro-N-ethoxy-6-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboxamide
SMILESCCONC(=O)c1cnc(Sc2nccn2C)c(Cl)c1
InChIInChI=1S/C12H13ClN4O2S/c1-3-19-16-10(18)8-6-9(13)11(15-7-8)20-12-14-4-5-17(12)2/h4-7H,3H2,1-2H3,(H,16,18)
InChIKeyAXWZQJFEKRZINB-UHFFFAOYSA-N
XLogP2.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-ethoxy-6-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-ethoxy-6-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboxamide (CID 51106306) is 5-chloro-N-ethoxy-6-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-ethoxy-6-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-ethoxy-6-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboxamide is CCONC(=O)c1cnc(Sc2nccn2C)c(Cl)c1.
What is the InChIKey of 5-chloro-N-ethoxy-6-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboxamide?
The InChIKey is AXWZQJFEKRZINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-3-19-16-10(18)8-6-9(13)11(15-7-8)20-12-14-4-5-17(12)2/h4-7H,3H2,1-2H3,(H,16,18).
What are the key properties of 5-chloro-N-ethoxy-6-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboxamide?
5-chloro-N-ethoxy-6-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboxamide has a molecular weight of 312.78 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethoxy-6-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 51106306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).