2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one

C21H13BrN4O2S2 — CID 27373179

IUPAC2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3ccc(Br)cc3)no2)n1-c1ccccc1
InChIInChI=1S/C21H13BrN4O2S2/c22-14-8-6-13(7-9-14)19-24-17(28-25-19)12-30-21-23-16-10-11-29-18(16)20(27)26(21)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyXUUTULPEZDUIQQ-UHFFFAOYSA-N
MW497.40 g/mol
LogP5.55
Rot. Bonds5

About 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one

2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one (PubChem CID 27373179) has the molecular formula C21H13BrN4O2S2 and a molecular weight of 497.40 g/mol. Its IUPAC name is 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
PubChem CID27373179
Molecular FormulaC21H13BrN4O2S2
Molecular Weight497.40 g/mol
Exact Mass495.97
IUPAC Name2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3ccc(Br)cc3)no2)n1-c1ccccc1
InChIInChI=1S/C21H13BrN4O2S2/c22-14-8-6-13(7-9-14)19-24-17(28-25-19)12-30-21-23-16-10-11-29-18(16)20(27)26(21)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyXUUTULPEZDUIQQ-UHFFFAOYSA-N
XLogP5.55
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one (CID 27373179) is 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SCc2nc(-c3ccc(Br)cc3)no2)n1-c1ccccc1.
What is the InChIKey of 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is XUUTULPEZDUIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN4O2S2/c22-14-8-6-13(7-9-14)19-24-17(28-25-19)12-30-21-23-16-10-11-29-18(16)20(27)26(21)15-4-2-1-3-5-15/h1-11H,12H2.
What are the key properties of 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one?
2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 497.40 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).