7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one

C20H25ClN4O2S — CID 46567644

IUPAC7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
SMILESCCCc1noc(C(C)Sc2nc3cc(Cl)ccc3c(=O)n2CCC(C)C)n1
InChIInChI=1S/C20H25ClN4O2S/c1-5-6-17-23-18(27-24-17)13(4)28-20-22-16-11-14(21)7-8-15(16)19(26)25(20)10-9-12(2)3/h7-8,11-13H,5-6,9-10H2,1-4H3
InChIKeyFHAQNHSBUIKIKH-UHFFFAOYSA-N
MW420.97 g/mol
LogP5.28
Rot. Bonds8

About 7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one

7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one (PubChem CID 46567644) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
PubChem CID46567644
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
SMILESCCCc1noc(C(C)Sc2nc3cc(Cl)ccc3c(=O)n2CCC(C)C)n1
InChIInChI=1S/C20H25ClN4O2S/c1-5-6-17-23-18(27-24-17)13(4)28-20-22-16-11-14(21)7-8-15(16)19(26)25(20)10-9-12(2)3/h7-8,11-13H,5-6,9-10H2,1-4H3
InChIKeyFHAQNHSBUIKIKH-UHFFFAOYSA-N
XLogP5.28
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.97
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

7-chloro-3-(2-methoxyethyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567594
7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one
CID 55812248
6-bromo-3-propyl-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 55578353
2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one
CID 42946182
6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567485
2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 95382872
7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 52557811
7-chloro-2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 7359679
(2R)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 2488390
7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 55530208
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
methyl 2-[4-oxo-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-3-yl]acetate
CID 42948055

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one (CID 46567644) is 7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one is CCCc1noc(C(C)Sc2nc3cc(Cl)ccc3c(=O)n2CCC(C)C)n1.
What is the InChIKey of 7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The InChIKey is FHAQNHSBUIKIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-5-6-17-23-18(27-24-17)13(4)28-20-22-16-11-14(21)7-8-15(16)19(26)25(20)10-9-12(2)3/h7-8,11-13H,5-6,9-10H2,1-4H3.
What are the key properties of 7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one has a molecular weight of 420.97 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 46567644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).