2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one

C18H13ClN4O2S — CID 18193539

IUPAC2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
SMILESCn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nc2ccccc2c1=O
InChIInChI=1S/C18H13ClN4O2S/c1-23-17(24)13-4-2-3-5-14(13)20-18(23)26-10-15-21-16(22-25-15)11-6-8-12(19)9-7-11/h2-9H,10H2,1H3
InChIKeyCTUINHOUQLSQLF-UHFFFAOYSA-N
MW384.85 g/mol
LogP3.93
Rot. Bonds4

About 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one (PubChem CID 18193539) has the molecular formula C18H13ClN4O2S and a molecular weight of 384.85 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
PubChem CID18193539
Molecular FormulaC18H13ClN4O2S
Molecular Weight384.85 g/mol
Exact Mass384.04
IUPAC Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
SMILESCn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nc2ccccc2c1=O
InChIInChI=1S/C18H13ClN4O2S/c1-23-17(24)13-4-2-3-5-14(13)20-18(23)26-10-15-21-16(22-25-15)11-6-8-12(19)9-7-11/h2-9H,10H2,1H3
InChIKeyCTUINHOUQLSQLF-UHFFFAOYSA-N
XLogP3.93
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18192132
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 8532621
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 16535474
3-(3-methylbutyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42204613
3-benzyl-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811188
3-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 17426145
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
CID 91623410
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
CID 91811154
5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 5303871
3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773
7-methyl-6-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498677
3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850364

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one (CID 18193539) is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one is Cn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one?
The InChIKey is CTUINHOUQLSQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2S/c1-23-17(24)13-4-2-3-5-14(13)20-18(23)26-10-15-21-16(22-25-15)11-6-8-12(19)9-7-11/h2-9H,10H2,1H3.
What are the key properties of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one?
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one has a molecular weight of 384.85 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 18193539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).