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

C23H17FN4O4S2 — CID 27373280

IUPAC2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(OC)cc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C23H17FN4O4S2/c1-30-16-9-13(10-17(11-16)31-2)21-26-19(32-27-21)12-34-23-25-18-7-8-33-20(18)22(29)28(23)15-5-3-14(24)4-6-15/h3-11H,12H2,1-2H3
InChIKeyPWPYUMQOVQBRJL-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.95
Rot. Bonds7

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

2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373280) has the molecular formula C23H17FN4O4S2 and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID27373280
Molecular FormulaC23H17FN4O4S2
Molecular Weight496.55 g/mol
Exact Mass496.07
IUPAC Name2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(OC)cc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C23H17FN4O4S2/c1-30-16-9-13(10-17(11-16)31-2)21-26-19(32-27-21)12-34-23-25-18-7-8-33-20(18)22(29)28(23)15-5-3-14(24)4-6-15/h3-11H,12H2,1-2H3
InChIKeyPWPYUMQOVQBRJL-UHFFFAOYSA-N
XLogP4.95
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one (CID 27373280) is 2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one is COc1cc(OC)cc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccc(F)cc3)n2)c1.
What is the InChIKey of 2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is PWPYUMQOVQBRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O4S2/c1-30-16-9-13(10-17(11-16)31-2)21-26-19(32-27-21)12-34-23-25-18-7-8-33-20(18)22(29)28(23)15-5-3-14(24)4-6-15/h3-11H,12H2,1-2H3.
What are the key properties of 2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 496.55 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).