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

C14H11N3O2S — CID 135495510

IUPAC2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2cccc[n+]2[O-])nc2ccccc12
InChIInChI=1S/C14H11N3O2S/c18-14-10-5-1-2-6-11(10)15-12(16-14)9-20-13-7-3-4-8-17(13)19/h1-8H,9H2,(H,15,16,18)
InChIKeyWLJLEABTKSYUHI-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.85
Rot. Bonds3

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

2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135495510) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135495510
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2cccc[n+]2[O-])nc2ccccc12
InChIInChI=1S/C14H11N3O2S/c18-14-10-5-1-2-6-11(10)15-12(16-14)9-20-13-7-3-4-8-17(13)19/h1-8H,9H2,(H,15,16,18)
InChIKeyWLJLEABTKSYUHI-UHFFFAOYSA-N
XLogP1.85
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135495510) is 2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2cccc[n+]2[O-])nc2ccccc12.
What is the InChIKey of 2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is WLJLEABTKSYUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-14-10-5-1-2-6-11(10)15-12(16-14)9-20-13-7-3-4-8-17(13)19/h1-8H,9H2,(H,15,16,18).
What are the key properties of 2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 285.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135495510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).