6-methyl-3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one

C14H11N3OS — CID 2725833

IUPAC6-methyl-3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccc2[nH]c(=S)n(-c3cccnc3)c(=O)c2c1
InChIInChI=1S/C14H11N3OS/c1-9-4-5-12-11(7-9)13(18)17(14(19)16-12)10-3-2-6-15-8-10/h2-8H,1H3,(H,16,19)
InChIKeyXCOGKYCJJGUNMN-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.75
Rot. Bonds1

About 6-methyl-3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one

6-methyl-3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 2725833) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 6-methyl-3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-methyl-3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID2725833
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name6-methyl-3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccc2[nH]c(=S)n(-c3cccnc3)c(=O)c2c1
InChIInChI=1S/C14H11N3OS/c1-9-4-5-12-11(7-9)13(18)17(14(19)16-12)10-3-2-6-15-8-10/h2-8H,1H3,(H,16,19)
InChIKeyXCOGKYCJJGUNMN-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 6-methyl-3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-methyl-3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one (CID 2725833) is 6-methyl-3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-methyl-3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-methyl-3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one is Cc1ccc2[nH]c(=S)n(-c3cccnc3)c(=O)c2c1.
What is the InChIKey of 6-methyl-3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is XCOGKYCJJGUNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c1-9-4-5-12-11(7-9)13(18)17(14(19)16-12)10-3-2-6-15-8-10/h2-8H,1H3,(H,16,19).
What are the key properties of 6-methyl-3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one?
6-methyl-3-pyridin-3-yl-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 6-methyl-3-pyridin-3-yl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 2725833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).