N-(1,3-benzodioxol-5-yl)-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

C16H11ClN4O4S — CID 7259444

IUPACN-(1,3-benzodioxol-5-yl)-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc(=O)n2cc(Cl)ccc2n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11ClN4O4S/c17-9-1-4-13-19-15(20-16(23)21(13)6-9)26-7-14(22)18-10-2-3-11-12(5-10)25-8-24-11/h1-6H,7-8H2,(H,18,22)
InChIKeyLYWWWUOUMJXOEJ-UHFFFAOYSA-N
MW390.81 g/mol
LogP2.20
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (PubChem CID 7259444) has the molecular formula C16H11ClN4O4S and a molecular weight of 390.81 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
PubChem CID7259444
Molecular FormulaC16H11ClN4O4S
Molecular Weight390.81 g/mol
Exact Mass390.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc(=O)n2cc(Cl)ccc2n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11ClN4O4S/c17-9-1-4-13-19-15(20-16(23)21(13)6-9)26-7-14(22)18-10-2-3-11-12(5-10)25-8-24-11/h1-6H,7-8H2,(H,18,22)
InChIKeyLYWWWUOUMJXOEJ-UHFFFAOYSA-N
XLogP2.20
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.81
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (CID 7259444) is N-(1,3-benzodioxol-5-yl)-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The InChIKey is LYWWWUOUMJXOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O4S/c17-9-1-4-13-19-15(20-16(23)21(13)6-9)26-7-14(22)18-10-2-3-11-12(5-10)25-8-24-11/h1-6H,7-8H2,(H,18,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide has a molecular weight of 390.81 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 7259444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).