4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine

C23H21BrN4O3S2 — CID 24687695

IUPAC4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5cccc(Br)c5)CC4)c23)cc1
InChIInChI=1S/C23H21BrN4O3S2/c1-31-18-7-5-16(6-8-18)20-14-32-23-21(20)22(25-15-26-23)27-9-11-28(12-10-27)33(29,30)19-4-2-3-17(24)13-19/h2-8,13-15H,9-12H2,1H3
InChIKeyBQMWLIFBWYZYIM-UHFFFAOYSA-N
MW545.48 g/mol
LogP4.64
Rot. Bonds5

About 4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine

4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine (PubChem CID 24687695) has the molecular formula C23H21BrN4O3S2 and a molecular weight of 545.48 g/mol. Its IUPAC name is 4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
PubChem CID24687695
Molecular FormulaC23H21BrN4O3S2
Molecular Weight545.48 g/mol
Exact Mass544.02
IUPAC Name4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5cccc(Br)c5)CC4)c23)cc1
InChIInChI=1S/C23H21BrN4O3S2/c1-31-18-7-5-16(6-8-18)20-14-32-23-21(20)22(25-15-26-23)27-9-11-28(12-10-27)33(29,30)19-4-2-3-17(24)13-19/h2-8,13-15H,9-12H2,1H3
InChIKeyBQMWLIFBWYZYIM-UHFFFAOYSA-N
XLogP4.64
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.48
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine (CID 24687695) is 4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine is COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5cccc(Br)c5)CC4)c23)cc1.
What is the InChIKey of 4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine?
The InChIKey is BQMWLIFBWYZYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O3S2/c1-31-18-7-5-16(6-8-18)20-14-32-23-21(20)22(25-15-26-23)27-9-11-28(12-10-27)33(29,30)19-4-2-3-17(24)13-19/h2-8,13-15H,9-12H2,1H3.
What are the key properties of 4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine?
4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine has a molecular weight of 545.48 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 24687695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).