7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one

C23H22ClFN4O3S — CID 55530208

IUPAC7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SC(C)c2nc(-c3ccc(C)c(F)c3)no2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C23H22ClFN4O3S/c1-13-5-6-15(11-18(13)25)20-27-21(32-28-20)14(2)33-23-26-19-12-16(24)7-8-17(19)22(30)29(23)9-4-10-31-3/h5-8,11-12,14H,4,9-10H2,1-3H3
InChIKeyPIOMTDJWGMFNIX-UHFFFAOYSA-N
MW488.97 g/mol
LogP5.44
Rot. Bonds8

About 7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one

7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 55530208) has the molecular formula C23H22ClFN4O3S and a molecular weight of 488.97 g/mol. Its IUPAC name is 7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID55530208
Molecular FormulaC23H22ClFN4O3S
Molecular Weight488.97 g/mol
Exact Mass488.11
IUPAC Name7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SC(C)c2nc(-c3ccc(C)c(F)c3)no2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C23H22ClFN4O3S/c1-13-5-6-15(11-18(13)25)20-27-21(32-28-20)14(2)33-23-26-19-12-16(24)7-8-17(19)22(30)29(23)9-4-10-31-3/h5-8,11-12,14H,4,9-10H2,1-3H3
InChIKeyPIOMTDJWGMFNIX-UHFFFAOYSA-N
XLogP5.44
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.97
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one
CID 42946182
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-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
CID 55386217
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7798464
7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567644
6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 55445339
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide
CID 55524048
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7798468
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46622053
7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one
CID 42402642
7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 42015461
7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 37135543

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (CID 55530208) is 7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is COCCCn1c(SC(C)c2nc(-c3ccc(C)c(F)c3)no2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is PIOMTDJWGMFNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3S/c1-13-5-6-15(11-18(13)25)20-27-21(32-28-20)14(2)33-23-26-19-12-16(24)7-8-17(19)22(30)29(23)9-4-10-31-3/h5-8,11-12,14H,4,9-10H2,1-3H3.
What are the key properties of 7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 488.97 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 55530208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).