8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one

C15H13N3O2S — CID 135739677

IUPAC8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSc3cccc[n+]3[O-])nc12
InChIInChI=1S/C15H13N3O2S/c1-10-5-4-6-11-14(10)16-12(17-15(11)19)9-21-13-7-2-3-8-18(13)20/h2-8H,9H2,1H3,(H,16,17,19)
InChIKeyGCIKFVYUPZADLC-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.16
Rot. Bonds3

About 8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one

8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135739677) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135739677
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSc3cccc[n+]3[O-])nc12
InChIInChI=1S/C15H13N3O2S/c1-10-5-4-6-11-14(10)16-12(17-15(11)19)9-21-13-7-2-3-8-18(13)20/h2-8H,9H2,1H3,(H,16,17,19)
InChIKeyGCIKFVYUPZADLC-UHFFFAOYSA-N
XLogP2.16
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-8-methyl-3H-quinazolin-4-one
CID 135726664
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 135566578
2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one
CID 159857248
3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135992436
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 135700024
8-methyl-2-pentyl-3H-quinazolin-4-one
CID 137279746
2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 155428571
2-[[4-(aminomethyl)cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696746
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 135909169
2-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 135687416
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 135875781
2-[2-(3,4-dimethylphenyl)ethyl]-8-methyl-3H-quinazolin-4-one
CID 145099400

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135739677) is 8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(CSc3cccc[n+]3[O-])nc12.
What is the InChIKey of 8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is GCIKFVYUPZADLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-10-5-4-6-11-14(10)16-12(17-15(11)19)9-21-13-7-2-3-8-18(13)20/h2-8H,9H2,1H3,(H,16,17,19).
What are the key properties of 8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 299.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135739677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).