2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one

C18H14N4O2S2 — CID 136741690

IUPAC2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
SMILESCSc1ccc(-c2noc(CSc3nc4ccccc4c(=O)[nH]3)n2)cc1
InChIInChI=1S/C18H14N4O2S2/c1-25-12-8-6-11(7-9-12)16-20-15(24-22-16)10-26-18-19-14-5-3-2-4-13(14)17(23)21-18/h2-9H,10H2,1H3,(H,19,21,23)
InChIKeyQKKQTAVYJSLZQX-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.99
Rot. Bonds5

About 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one

2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one (PubChem CID 136741690) has the molecular formula C18H14N4O2S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
PubChem CID136741690
Molecular FormulaC18H14N4O2S2
Molecular Weight382.47 g/mol
Exact Mass382.06
IUPAC Name2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
SMILESCSc1ccc(-c2noc(CSc3nc4ccccc4c(=O)[nH]3)n2)cc1
InChIInChI=1S/C18H14N4O2S2/c1-25-12-8-6-11(7-9-12)16-20-15(24-22-16)10-26-18-19-14-5-3-2-4-13(14)17(23)21-18/h2-9H,10H2,1H3,(H,19,21,23)
InChIKeyQKKQTAVYJSLZQX-UHFFFAOYSA-N
XLogP3.99
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
CID 136741692
4-ethyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135922231
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
CID 91623410
2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162676807
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135633454
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one
CID 135543455
5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2290928
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
CID 91811154
(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 95056407
7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135633453
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18193539
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 16535474

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one (CID 136741690) is 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one is CSc1ccc(-c2noc(CSc3nc4ccccc4c(=O)[nH]3)n2)cc1.
What is the InChIKey of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is QKKQTAVYJSLZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S2/c1-25-12-8-6-11(7-9-12)16-20-15(24-22-16)10-26-18-19-14-5-3-2-4-13(14)17(23)21-18/h2-9H,10H2,1H3,(H,19,21,23).
What are the key properties of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one?
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 382.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136741690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).