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

C22H15FN4O2S2 — CID 27567872

IUPAC2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc(-c3ccc(F)cc3)no2)n1Cc1cccs1
InChIInChI=1S/C22H15FN4O2S2/c23-15-9-7-14(8-10-15)20-25-19(29-26-20)13-31-22-24-18-6-2-1-5-17(18)21(28)27(22)12-16-4-3-11-30-16/h1-11H,12-13H2
InChIKeyYCQXVNYMBABLFZ-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.99
Rot. Bonds6

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

2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one (PubChem CID 27567872) has the molecular formula C22H15FN4O2S2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
PubChem CID27567872
Molecular FormulaC22H15FN4O2S2
Molecular Weight450.52 g/mol
Exact Mass450.06
IUPAC Name2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc(-c3ccc(F)cc3)no2)n1Cc1cccs1
InChIInChI=1S/C22H15FN4O2S2/c23-15-9-7-14(8-10-15)20-25-19(29-26-20)13-31-22-24-18-6-2-1-5-17(18)21(28)27(22)12-16-4-3-11-30-16/h1-11H,12-13H2
InChIKeyYCQXVNYMBABLFZ-UHFFFAOYSA-N
XLogP4.99
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-Fluorophenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 1520392
3-[[[4-(Phenylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]methyl]-1,2,3-benzotriazin-4-one
CID 2125695
5,6-dimethyl-3-phenyl-2-{[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thio}thieno[2,3-d]pyrimidin-4(3H)-one
CID 2200376
5,6-dimethyl-3-phenyl-2-({[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}thio)thieno[2,3-d]pyrimidin-4(3H)-one
CID 2231259
3-Butyl-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 8277332
2-({[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 16234458
3-Propan-2-yl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 24241290
3-phenyl-2-[({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373183
2-(((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(p-tolyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373203
2-(((3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373272
2-(((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-isopentylthieno[3,2-d]pyrimidin-4(3H)-one
CID 27373605
3-(3-methylbutyl)-2-[({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373606

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one (CID 27567872) is 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2nc(-c3ccc(F)cc3)no2)n1Cc1cccs1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The InChIKey is YCQXVNYMBABLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O2S2/c23-15-9-7-14(8-10-15)20-25-19(29-26-20)13-31-22-24-18-6-2-1-5-17(18)21(28)27(22)12-16-4-3-11-30-16/h1-11H,12-13H2.
What are the key properties of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one has a molecular weight of 450.52 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 27567872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).