3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

C22H15BrN4O2S — CID 2091508

IUPAC3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(Cc3nnc(-c4ccccc4Br)o3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H15BrN4O2S/c1-13-18(14-7-3-2-4-8-14)19-21(30-13)24-12-27(22(19)28)11-17-25-26-20(29-17)15-9-5-6-10-16(15)23/h2-10,12H,11H2,1H3
InChIKeyUZUNJUKUCJZBJE-UHFFFAOYSA-N
MW479.36 g/mol
LogP5.29
Rot. Bonds4

About 3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2091508) has the molecular formula C22H15BrN4O2S and a molecular weight of 479.36 g/mol. Its IUPAC name is 3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID2091508
Molecular FormulaC22H15BrN4O2S
Molecular Weight479.36 g/mol
Exact Mass478.01
IUPAC Name3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(Cc3nnc(-c4ccccc4Br)o3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H15BrN4O2S/c1-13-18(14-7-3-2-4-8-14)19-21(30-13)24-12-27(22(19)28)11-17-25-26-20(29-17)15-9-5-6-10-16(15)23/h2-10,12H,11H2,1H3
InChIKeyUZUNJUKUCJZBJE-UHFFFAOYSA-N
XLogP5.29
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.36
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 2091508) is 3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(Cc3nnc(-c4ccccc4Br)o3)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is UZUNJUKUCJZBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN4O2S/c1-13-18(14-7-3-2-4-8-14)19-21(30-13)24-12-27(22(19)28)11-17-25-26-20(29-17)15-9-5-6-10-16(15)23/h2-10,12H,11H2,1H3.
What are the key properties of 3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 479.36 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2091508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).