3-(2,4-dimethyl-6-oxo-1-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one

C15H13N3O2S — CID 4775259

IUPAC3-(2,4-dimethyl-6-oxo-1-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1cc(C)n(-n2c(=S)[nH]c3ccccc3c2=O)c(=O)c1
InChIInChI=1S/C15H13N3O2S/c1-9-7-10(2)17(13(19)8-9)18-14(20)11-5-3-4-6-12(11)16-15(18)21/h3-8H,1-2H3,(H,16,21)
InChIKeyHUVCKFLBSYWVNY-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.15
Rot. Bonds1

About 3-(2,4-dimethyl-6-oxo-1-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(2,4-dimethyl-6-oxo-1-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4775259) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-(2,4-dimethyl-6-oxo-1-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-dimethyl-6-oxo-1-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4775259
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name3-(2,4-dimethyl-6-oxo-1-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1cc(C)n(-n2c(=S)[nH]c3ccccc3c2=O)c(=O)c1
InChIInChI=1S/C15H13N3O2S/c1-9-7-10(2)17(13(19)8-9)18-14(20)11-5-3-4-6-12(11)16-15(18)21/h3-8H,1-2H3,(H,16,21)
InChIKeyHUVCKFLBSYWVNY-UHFFFAOYSA-N
XLogP2.15
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2,4-dimethyl-6-oxo-1-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one with MolForge

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Related Compounds

Quinazolinedione
CID 64048
3-Hydroxy-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 220188
2-Mercapto-3-phenylquinazolin-4(3H)-one
CID 680914
3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
2-Mercapto-4(3H)-quinazolinone
CID 683940
Glycosmicine
CID 11788
2,3-Dihydro-2-(4-methylphenyl)-4(1H)-quinazolinone
CID 2818760
2,3-Dihydro-2-methyl-4(1H)-quinazolinone
CID 14807234
4-butyl-1-sulfanyl-4H,5H-(1,2,4)triazolo(4,3-a)quinazolin-5-one
CID 2120114
2,3-Dihydro-2-(3-methylphenyl)-4(1H)-quinazolinone
CID 292559
3-Allyl-2-mercapto-3H-quinazolin-4-one
CID 657947
3-(2-Phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 696887

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-6-oxo-1-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(2,4-dimethyl-6-oxo-1-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4775259) is 3-(2,4-dimethyl-6-oxo-1-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(2,4-dimethyl-6-oxo-1-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(2,4-dimethyl-6-oxo-1-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one is Cc1cc(C)n(-n2c(=S)[nH]c3ccccc3c2=O)c(=O)c1.
What is the InChIKey of 3-(2,4-dimethyl-6-oxo-1-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is HUVCKFLBSYWVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-9-7-10(2)17(13(19)8-9)18-14(20)11-5-3-4-6-12(11)16-15(18)21/h3-8H,1-2H3,(H,16,21).
What are the key properties of 3-(2,4-dimethyl-6-oxo-1-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(2,4-dimethyl-6-oxo-1-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 299.36 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-6-oxo-1-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4775259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).