2-(2-bromophenyl)-5-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxymethyl]-1,3,4-oxadiazole

C23H17BrN4O4S — CID 2529005

IUPAC2-(2-bromophenyl)-5-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxymethyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2csc3ncnc(OCc4nnc(-c5ccccc5Br)o4)c23)cc1OC
InChIInChI=1S/C23H17BrN4O4S/c1-29-17-8-7-13(9-18(17)30-2)15-11-33-23-20(15)22(25-12-26-23)31-10-19-27-28-21(32-19)14-5-3-4-6-16(14)24/h3-9,11-12H,10H2,1-2H3
InChIKeyADAZPJDYXQDQGS-UHFFFAOYSA-N
MW525.38 g/mol
LogP5.77
Rot. Bonds7

About 2-(2-bromophenyl)-5-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxymethyl]-1,3,4-oxadiazole

2-(2-bromophenyl)-5-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxymethyl]-1,3,4-oxadiazole (PubChem CID 2529005) has the molecular formula C23H17BrN4O4S and a molecular weight of 525.38 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxymethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxymethyl]-1,3,4-oxadiazole
PubChem CID2529005
Molecular FormulaC23H17BrN4O4S
Molecular Weight525.38 g/mol
Exact Mass524.02
IUPAC Name2-(2-bromophenyl)-5-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxymethyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2csc3ncnc(OCc4nnc(-c5ccccc5Br)o4)c23)cc1OC
InChIInChI=1S/C23H17BrN4O4S/c1-29-17-8-7-13(9-18(17)30-2)15-11-33-23-20(15)22(25-12-26-23)31-10-19-27-28-21(32-19)14-5-3-4-6-16(14)24/h3-9,11-12H,10H2,1-2H3
InChIKeyADAZPJDYXQDQGS-UHFFFAOYSA-N
XLogP5.77
TPSA92.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.38
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine
CID 2116030
2-(2-bromophenyl)-5-[(3,5-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 7713933
5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 40773451
2-(2-bromophenyl)-5-(quinazolin-4-yloxymethyl)-1,3,4-oxadiazole
CID 2104338
4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-phenylthieno[2,3-d]pyrimidine
CID 2443282
5-(4-chlorophenyl)-4-(2-methoxyphenoxy)thieno[2,3-d]pyrimidine
CID 1228156
2-[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-morpholin-4-ylethanone
CID 8891685
2-(3,4-dimethoxyphenyl)-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 17384873
5-(3,4-dimethoxyphenyl)-N-(2-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010561
2-(2-bromophenyl)-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 7894295
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate
CID 4829023
2-[(3-bromophenoxy)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole
CID 7894332

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxymethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxymethyl]-1,3,4-oxadiazole (CID 2529005) is 2-(2-bromophenyl)-5-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxymethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxymethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxymethyl]-1,3,4-oxadiazole is COc1ccc(-c2csc3ncnc(OCc4nnc(-c5ccccc5Br)o4)c23)cc1OC.
What is the InChIKey of 2-(2-bromophenyl)-5-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxymethyl]-1,3,4-oxadiazole?
The InChIKey is ADAZPJDYXQDQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4O4S/c1-29-17-8-7-13(9-18(17)30-2)15-11-33-23-20(15)22(25-12-26-23)31-10-19-27-28-21(32-19)14-5-3-4-6-16(14)24/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)-5-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxymethyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxymethyl]-1,3,4-oxadiazole has a molecular weight of 525.38 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxymethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2529005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).