3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one

C21H17ClN4O2S — CID 60564067

IUPAC3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1c(Cl)cccc1-n1c(SCc2noc(C3CC3)n2)nc2ccccc2c1=O
InChIInChI=1S/C21H17ClN4O2S/c1-12-15(22)6-4-8-17(12)26-20(27)14-5-2-3-7-16(14)23-21(26)29-11-18-24-19(28-25-18)13-9-10-13/h2-8,13H,9-11H2,1H3
InChIKeyYJHRTINRXPRVDY-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.90
Rot. Bonds5

About 3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one

3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 60564067) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one
PubChem CID60564067
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1c(Cl)cccc1-n1c(SCc2noc(C3CC3)n2)nc2ccccc2c1=O
InChIInChI=1S/C21H17ClN4O2S/c1-12-15(22)6-4-8-17(12)26-20(27)14-5-2-3-7-16(14)23-21(26)29-11-18-24-19(28-25-18)13-9-10-13/h2-8,13H,9-11H2,1H3
InChIKeyYJHRTINRXPRVDY-UHFFFAOYSA-N
XLogP4.90
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 60564006
3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one
CID 7853586
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2,3-dimethylcyclohexyl)quinazolin-4-one
CID 60564818
1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid
CID 2435981
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16532634
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-(2-fluorophenyl)quinazolin-4-one
CID 24661588
3-(3-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833466
3-(3-chloro-2-methylphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one
CID 23936645
5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112779640
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3492101
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-ethylpiperidin-4-yl)acetamide
CID 41355483
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 16532701

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one (CID 60564067) is 3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one is Cc1c(Cl)cccc1-n1c(SCc2noc(C3CC3)n2)nc2ccccc2c1=O.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is YJHRTINRXPRVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-12-15(22)6-4-8-17(12)26-20(27)14-5-2-3-7-16(14)23-21(26)29-11-18-24-19(28-25-18)13-9-10-13/h2-8,13H,9-11H2,1H3.
What are the key properties of 3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one?
3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 424.91 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 60564067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).