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

C25H17ClN4O4S — CID 122243115

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc(-c3cccc(Cl)c3)no2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H17ClN4O4S/c26-17-5-3-4-16(11-17)23-28-22(34-29-23)13-35-25-27-19-7-2-1-6-18(19)24(31)30(25)12-15-8-9-20-21(10-15)33-14-32-20/h1-11H,12-14H2
InChIKeyYNTIFXNZEKSLKX-UHFFFAOYSA-N
MW504.96 g/mol
LogP5.17
Rot. Bonds6

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

3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 122243115) has the molecular formula C25H17ClN4O4S and a molecular weight of 504.96 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
PubChem CID122243115
Molecular FormulaC25H17ClN4O4S
Molecular Weight504.96 g/mol
Exact Mass504.07
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc(-c3cccc(Cl)c3)no2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H17ClN4O4S/c26-17-5-3-4-16(11-17)23-28-22(34-29-23)13-35-25-27-19-7-2-1-6-18(19)24(31)30(25)12-15-8-9-20-21(10-15)33-14-32-20/h1-11H,12-14H2
InChIKeyYNTIFXNZEKSLKX-UHFFFAOYSA-N
XLogP5.17
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.96
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122160700
3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811190
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
CID 5198802
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one
CID 27715719
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 91623463
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
3-benzyl-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811188
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 5198601
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
CID 51365667
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366503

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one (CID 122243115) is 3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2nc(-c3cccc(Cl)c3)no2)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is YNTIFXNZEKSLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O4S/c26-17-5-3-4-16(11-17)23-28-22(34-29-23)13-35-25-27-19-7-2-1-6-18(19)24(31)30(25)12-15-8-9-20-21(10-15)33-14-32-20/h1-11H,12-14H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 504.96 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 122243115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).