2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole

C15H13N3O2S — CID 13343806

IUPAC2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole
SMILESc1ccc(CSc2nc3cc4c(cc3[nH]2)COCO4)nc1
InChIInChI=1S/C15H13N3O2S/c1-2-4-16-11(3-1)8-21-15-17-12-5-10-7-19-9-20-14(10)6-13(12)18-15/h1-6H,7-9H2,(H,17,18)
InChIKeyNAXGITXFEJXOJH-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.12
Rot. Bonds3

About 2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole

2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole (PubChem CID 13343806) has the molecular formula C15H13N3O2S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole.

Molecular Properties

Compound Name2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole
PubChem CID13343806
Molecular FormulaC15H13N3O2S
Molecular Weight299.35 g/mol
Exact Mass299.07
IUPAC Name2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole
SMILESc1ccc(CSc2nc3cc4c(cc3[nH]2)COCO4)nc1
InChIInChI=1S/C15H13N3O2S/c1-2-4-16-11(3-1)8-21-15-17-12-5-10-7-19-9-20-14(10)6-13(12)18-15/h1-6H,7-9H2,(H,17,18)
InChIKeyNAXGITXFEJXOJH-UHFFFAOYSA-N
XLogP3.12
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole?
The IUPAC name of 2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole (CID 13343806) is 2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole.
What is the SMILES notation for 2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole?
The canonical SMILES for 2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole is c1ccc(CSc2nc3cc4c(cc3[nH]2)COCO4)nc1.
What is the InChIKey of 2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole?
The InChIKey is NAXGITXFEJXOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-2-4-16-11(3-1)8-21-15-17-12-5-10-7-19-9-20-14(10)6-13(12)18-15/h1-6H,7-9H2,(H,17,18).
What are the key properties of 2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole?
2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole has a molecular weight of 299.35 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-ylmethylsulfanyl)-1,8-dihydro-[1,3]dioxino[4,5-f]benzimidazole is sourced from PubChem (CID 13343806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).