3-(6-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one

C14H11N3OS — CID 2561763

IUPAC3-(6-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1cccc(-n2c(=S)[nH]c3ccccc3c2=O)n1
InChIInChI=1S/C14H11N3OS/c1-9-5-4-8-12(15-9)17-13(18)10-6-2-3-7-11(10)16-14(17)19/h2-8H,1H3,(H,16,19)
InChIKeyJQARLDIXYFSBSO-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.75
Rot. Bonds1

About 3-(6-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(6-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 2561763) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID2561763
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name3-(6-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1cccc(-n2c(=S)[nH]c3ccccc3c2=O)n1
InChIInChI=1S/C14H11N3OS/c1-9-5-4-8-12(15-9)17-13(18)10-6-2-3-7-11(10)16-14(17)19/h2-8H,1H3,(H,16,19)
InChIKeyJQARLDIXYFSBSO-UHFFFAOYSA-N
XLogP2.75
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(6-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 2561763) is 3-(6-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(6-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(6-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one is Cc1cccc(-n2c(=S)[nH]c3ccccc3c2=O)n1.
What is the InChIKey of 3-(6-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is JQARLDIXYFSBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c1-9-5-4-8-12(15-9)17-13(18)10-6-2-3-7-11(10)16-14(17)19/h2-8H,1H3,(H,16,19).
What are the key properties of 3-(6-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(6-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 269.33 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 2561763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).