2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

C13H7Cl2N5OS2 — CID 135535612

IUPAC2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc3c(Cl)cc(Cl)cn23)nc2ccsc12
InChIInChI=1S/C13H7Cl2N5OS2/c14-6-3-7(15)11-18-19-13(20(11)4-6)23-5-9-16-8-1-2-22-10(8)12(21)17-9/h1-4H,5H2,(H,16,17,21)
InChIKeyXLOTXETTZPRNLO-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.63
Rot. Bonds3

About 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135535612) has the molecular formula C13H7Cl2N5OS2 and a molecular weight of 384.27 g/mol. Its IUPAC name is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135535612
Molecular FormulaC13H7Cl2N5OS2
Molecular Weight384.27 g/mol
Exact Mass382.95
IUPAC Name2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc3c(Cl)cc(Cl)cn23)nc2ccsc12
InChIInChI=1S/C13H7Cl2N5OS2/c14-6-3-7(15)11-18-19-13(20(11)4-6)23-5-9-16-8-1-2-22-10(8)12(21)17-9/h1-4H,5H2,(H,16,17,21)
InChIKeyXLOTXETTZPRNLO-UHFFFAOYSA-N
XLogP3.63
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one 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-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135535612) is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CSc2nnc3c(Cl)cc(Cl)cn23)nc2ccsc12.
What is the InChIKey of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XLOTXETTZPRNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N5OS2/c14-6-3-7(15)11-18-19-13(20(11)4-6)23-5-9-16-8-1-2-22-10(8)12(21)17-9/h1-4H,5H2,(H,16,17,21).
What are the key properties of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 384.27 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135535612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).