6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one

C19H13BrN4O4S — CID 45498678

IUPAC6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C19H13BrN4O4S/c1-24-18(25)12-6-14-15(27-9-26-14)7-13(12)21-19(24)29-8-16-22-17(23-28-16)10-2-4-11(20)5-3-10/h2-7H,8-9H2,1H3
InChIKeyDIHDUHFSYNRIGG-UHFFFAOYSA-N
MW473.31 g/mol
LogP3.77
Rot. Bonds4

About 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one

6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 45498678) has the molecular formula C19H13BrN4O4S and a molecular weight of 473.31 g/mol. Its IUPAC name is 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID45498678
Molecular FormulaC19H13BrN4O4S
Molecular Weight473.31 g/mol
Exact Mass471.98
IUPAC Name6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C19H13BrN4O4S/c1-24-18(25)12-6-14-15(27-9-26-14)7-13(12)21-19(24)29-8-16-22-17(23-28-16)10-2-4-11(20)5-3-10/h2-7H,8-9H2,1H3
InChIKeyDIHDUHFSYNRIGG-UHFFFAOYSA-N
XLogP3.77
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-methylisoxazol-3-yl)-2-{[8-oxo-7-(2-phenylethyl)-7,8-dihydro[1,3]dioxolo[4,5-g]quinazolin-6-yl]thio}acetamide
CID 3245022
7-{[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
CID 27374055
7-{[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
CID 27374060
2-({[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-(2-phenylethyl)-3,4-dihydroquinazolin-4-one
CID 27558291
6-(((3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-7-propyl-[1,3]dioxolo[4,5-g]quinazolin-8(7H)-one
CID 29715921
6-(((3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8(7H)-one
CID 29715942
7-isopentyl-6-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-[1,3]dioxolo[4,5-g]quinazolin-8(7H)-one
CID 29715958
7-isopropyl-6-{[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thio}[1,3]dioxolo[4,5-g]quinazolin-8(7H)-one
CID 29715968
7-(3-methoxypropyl)-6-{[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}-2H,7H,8H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 29715979
7-cyclopentyl-6-(((3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-[1,3]dioxolo[4,5-g]quinazolin-8(7H)-one
CID 29715989
2-(((3-(benzo[d][1,3]dioxol-5-yl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(p-tolyl)quinazolin-4(3H)-one
CID 42585568
5-chloro-2-methoxy-N-[(3-propyl-3H-imidazo[4,5-b]pyridin-2-yl)methyl]benzenesulfonamide
CID 49659567

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 45498678) is 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one is Cn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2cc3c(cc2c1=O)OCO3.
What is the InChIKey of 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is DIHDUHFSYNRIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O4S/c1-24-18(25)12-6-14-15(27-9-26-14)7-13(12)21-19(24)29-8-16-22-17(23-28-16)10-2-4-11(20)5-3-10/h2-7H,8-9H2,1H3.
What are the key properties of 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one?
6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 473.31 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 45498678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).