N-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C14H10ClN3O2S — CID 2341253

IUPACN-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C14H10ClN3O2S/c15-11-5-4-10(8-16)12(7-11)17-13(19)9-21-14-3-1-2-6-18(14)20/h1-7H,9H2,(H,17,19)
InChIKeyWFFIIYCNCPKSPS-UHFFFAOYSA-N
MW319.77 g/mol
LogP2.58
Rot. Bonds4

About N-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2341253) has the molecular formula C14H10ClN3O2S and a molecular weight of 319.77 g/mol. Its IUPAC name is N-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2341253
Molecular FormulaC14H10ClN3O2S
Molecular Weight319.77 g/mol
Exact Mass319.02
IUPAC NameN-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C14H10ClN3O2S/c15-11-5-4-10(8-16)12(7-11)17-13(19)9-21-14-3-1-2-6-18(14)20/h1-7H,9H2,(H,17,19)
InChIKeyWFFIIYCNCPKSPS-UHFFFAOYSA-N
XLogP2.58
TPSA79.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2341253) is N-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is N#Cc1ccc(Cl)cc1NC(=O)CSc1cccc[n+]1[O-].
What is the InChIKey of N-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is WFFIIYCNCPKSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S/c15-11-5-4-10(8-16)12(7-11)17-13(19)9-21-14-3-1-2-6-18(14)20/h1-7H,9H2,(H,17,19).
What are the key properties of N-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 319.77 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2341253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).