3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one

C15H13N3OS — CID 60904360

IUPAC3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCc1ccncc1
InChIInChI=1S/C15H13N3OS/c19-14-12-3-1-2-4-13(12)17-15(20)18(14)10-7-11-5-8-16-9-6-11/h1-6,8-9H,7,10H2,(H,17,20)
InChIKeyBAFJMVHXJOQREI-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.70
Rot. Bonds3

About 3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 60904360) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID60904360
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCc1ccncc1
InChIInChI=1S/C15H13N3OS/c19-14-12-3-1-2-4-13(12)17-15(20)18(14)10-7-11-5-8-16-9-6-11/h1-6,8-9H,7,10H2,(H,17,20)
InChIKeyBAFJMVHXJOQREI-UHFFFAOYSA-N
XLogP2.70
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3795361
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 804985
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide
CID 112803513
3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 106406613
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 106420110
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17271636
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 807484
3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 63296109
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 60904360) is 3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1CCc1ccncc1.
What is the InChIKey of 3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is BAFJMVHXJOQREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c19-14-12-3-1-2-4-13(12)17-15(20)18(14)10-7-11-5-8-16-9-6-11/h1-6,8-9H,7,10H2,(H,17,20).
What are the key properties of 3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 283.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 60904360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).