5-pyridin-4-ylsulfanyl-1H-quinazolin-2-one;dihydrochloride

C13H11Cl2N3OS — CID 141285549

IUPAC5-pyridin-4-ylsulfanyl-1H-quinazolin-2-one;dihydrochloride
SMILESCl.Cl.O=c1ncc2c(Sc3ccncc3)cccc2[nH]1
InChIInChI=1S/C13H9N3OS.2ClH/c17-13-15-8-10-11(16-13)2-1-3-12(10)18-9-4-6-14-7-5-9;;/h1-8H,(H,15,16,17);2*1H
InChIKeyNICZKXJMWSQGRM-UHFFFAOYSA-N
MW328.22 g/mol
LogP3.31
Rot. Bonds2

About 5-pyridin-4-ylsulfanyl-1H-quinazolin-2-one;dihydrochloride

5-pyridin-4-ylsulfanyl-1H-quinazolin-2-one;dihydrochloride (PubChem CID 141285549) has the molecular formula C13H11Cl2N3OS and a molecular weight of 328.22 g/mol. Its IUPAC name is 5-pyridin-4-ylsulfanyl-1H-quinazolin-2-one;dihydrochloride.

Molecular Properties

Compound Name5-pyridin-4-ylsulfanyl-1H-quinazolin-2-one;dihydrochloride
PubChem CID141285549
Molecular FormulaC13H11Cl2N3OS
Molecular Weight328.22 g/mol
Exact Mass327.00
IUPAC Name5-pyridin-4-ylsulfanyl-1H-quinazolin-2-one;dihydrochloride
SMILESCl.Cl.O=c1ncc2c(Sc3ccncc3)cccc2[nH]1
InChIInChI=1S/C13H9N3OS.2ClH/c17-13-15-8-10-11(16-13)2-1-3-12(10)18-9-4-6-14-7-5-9;;/h1-8H,(H,15,16,17);2*1H
InChIKeyNICZKXJMWSQGRM-UHFFFAOYSA-N
XLogP3.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-4-ylsulfanyl-1H-quinazolin-2-one;dihydrochloride?
The IUPAC name of 5-pyridin-4-ylsulfanyl-1H-quinazolin-2-one;dihydrochloride (CID 141285549) is 5-pyridin-4-ylsulfanyl-1H-quinazolin-2-one;dihydrochloride.
What is the SMILES notation for 5-pyridin-4-ylsulfanyl-1H-quinazolin-2-one;dihydrochloride?
The canonical SMILES for 5-pyridin-4-ylsulfanyl-1H-quinazolin-2-one;dihydrochloride is Cl.Cl.O=c1ncc2c(Sc3ccncc3)cccc2[nH]1.
What is the InChIKey of 5-pyridin-4-ylsulfanyl-1H-quinazolin-2-one;dihydrochloride?
The InChIKey is NICZKXJMWSQGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3OS.2ClH/c17-13-15-8-10-11(16-13)2-1-3-12(10)18-9-4-6-14-7-5-9;;/h1-8H,(H,15,16,17);2*1H.
What are the key properties of 5-pyridin-4-ylsulfanyl-1H-quinazolin-2-one;dihydrochloride?
5-pyridin-4-ylsulfanyl-1H-quinazolin-2-one;dihydrochloride has a molecular weight of 328.22 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-ylsulfanyl-1H-quinazolin-2-one;dihydrochloride is sourced from PubChem (CID 141285549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).