3-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C23H17FN4O3S2 — CID 27373269

IUPAC3-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCOc1ccc(-n2c(SCc3nc(-c4ccc(F)cc4)no3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C23H17FN4O3S2/c1-2-30-17-9-7-16(8-10-17)28-22(29)20-18(11-12-32-20)25-23(28)33-13-19-26-21(27-31-19)14-3-5-15(24)6-4-14/h3-12H,2,13H2,1H3
InChIKeyYFGZUFOIQNJIHO-UHFFFAOYSA-N
MW480.55 g/mol
LogP5.33
Rot. Bonds7

About 3-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373269) has the molecular formula C23H17FN4O3S2 and a molecular weight of 480.55 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID27373269
Molecular FormulaC23H17FN4O3S2
Molecular Weight480.55 g/mol
Exact Mass480.07
IUPAC Name3-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCOc1ccc(-n2c(SCc3nc(-c4ccc(F)cc4)no3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C23H17FN4O3S2/c1-2-30-17-9-7-16(8-10-17)28-22(29)20-18(11-12-32-20)25-23(28)33-13-19-26-21(27-31-19)14-3-5-15(24)6-4-14/h3-12H,2,13H2,1H3
InChIKeyYFGZUFOIQNJIHO-UHFFFAOYSA-N
XLogP5.33
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}thio)-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 2227784
2-({[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}thio)-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 2233459
6-Methoxy-3-[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]quinolin-2-ol
CID 939022
2-(((3-(benzo[d][1,3]dioxol-5-yl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373276
2-(((3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373279
2-(((3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373280
2-(((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(4-methoxybenzyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373440
2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methoxyphenyl)-N-methylthiophene-3-sulfonamide
CID 27375472
2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375517
3-(4-Methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773
1-{[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-fluorophenyl)-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione
CID 49673308
3-cyclopropyl-2-({[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27375040

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 27373269) is 3-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is CCOc1ccc(-n2c(SCc3nc(-c4ccc(F)cc4)no3)nc3ccsc3c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is YFGZUFOIQNJIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3S2/c1-2-30-17-9-7-16(8-10-17)28-22(29)20-18(11-12-32-20)25-23(28)33-13-19-26-21(27-31-19)14-3-5-15(24)6-4-14/h3-12H,2,13H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 480.55 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).