7-chloro-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one

C20H16ClFN4O3S — CID 4787192

IUPAC7-chloro-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SCc2nnc(-c3ccc(F)cc3)o2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H16ClFN4O3S/c1-28-9-8-26-19(27)15-7-4-13(21)10-16(15)23-20(26)30-11-17-24-25-18(29-17)12-2-5-14(22)6-3-12/h2-7,10H,8-9,11H2,1H3
InChIKeyKNVMDKQXIJXMIS-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.18
Rot. Bonds7

About 7-chloro-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one

7-chloro-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one (PubChem CID 4787192) has the molecular formula C20H16ClFN4O3S and a molecular weight of 446.89 g/mol. Its IUPAC name is 7-chloro-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
PubChem CID4787192
Molecular FormulaC20H16ClFN4O3S
Molecular Weight446.89 g/mol
Exact Mass446.06
IUPAC Name7-chloro-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SCc2nnc(-c3ccc(F)cc3)o2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H16ClFN4O3S/c1-28-9-8-26-19(27)15-7-4-13(21)10-16(15)23-20(26)30-11-17-24-25-18(29-17)12-2-5-14(22)6-3-12/h2-7,10H,8-9,11H2,1H3
InChIKeyKNVMDKQXIJXMIS-UHFFFAOYSA-N
XLogP4.18
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one (CID 4787192) is 7-chloro-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one is COCCn1c(SCc2nnc(-c3ccc(F)cc3)o2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one?
The InChIKey is KNVMDKQXIJXMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O3S/c1-28-9-8-26-19(27)15-7-4-13(21)10-16(15)23-20(26)30-11-17-24-25-18(29-17)12-2-5-14(22)6-3-12/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 7-chloro-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one?
7-chloro-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one has a molecular weight of 446.89 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one is sourced from PubChem (CID 4787192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).