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

C25H26N4O3S2 — CID 24980314

IUPAC4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(C)c(C)c5)CC4)c23)cc1
InChIInChI=1S/C25H26N4O3S2/c1-17-4-9-21(14-18(17)2)34(30,31)29-12-10-28(11-13-29)24-23-22(15-33-25(23)27-16-26-24)19-5-7-20(32-3)8-6-19/h4-9,14-16H,10-13H2,1-3H3
InChIKeyGBZJGAGSLRJQEC-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.49
Rot. Bonds5

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

4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine (PubChem CID 24980314) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
PubChem CID24980314
Molecular FormulaC25H26N4O3S2
Molecular Weight494.64 g/mol
Exact Mass494.14
IUPAC Name4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(C)c(C)c5)CC4)c23)cc1
InChIInChI=1S/C25H26N4O3S2/c1-17-4-9-21(14-18(17)2)34(30,31)29-12-10-28(11-13-29)24-23-22(15-33-25(23)27-16-26-24)19-5-7-20(32-3)8-6-19/h4-9,14-16H,10-13H2,1-3H3
InChIKeyGBZJGAGSLRJQEC-UHFFFAOYSA-N
XLogP4.49
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5,6-Dimethyl-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 1999904
4-[4-(3-Fluoro-4-methoxybenzyl)piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 3801413
4-[4-(5-Fluoro-2-methoxybenzyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 4389209
4-[4-(2-Methoxyphenyl)piperazin-1-yl]-6-methyl-5-phenylthieno[2,3-d]pyrimidine
CID 982534
5-(4-Methoxyphenyl)-4-(4-(2-methoxyphenyl)-1-piperazinyl)thieno(2,3-D)pyrimidine
CID 982612
2-[4-[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 2082614
4-[4-(5-Phenylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]sulfonylmorpholine
CID 2998493
4-[4-(4-Ethoxybenzyl)piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 4561483
1-[5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)piperazine
CID 20964531
4-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 24671647
2-[4-[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 24687469
1-[4-[4-[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 24981097

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine (CID 24980314) is 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine is COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(C)c(C)c5)CC4)c23)cc1.
What is the InChIKey of 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine?
The InChIKey is GBZJGAGSLRJQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-17-4-9-21(14-18(17)2)34(30,31)29-12-10-28(11-13-29)24-23-22(15-33-25(23)27-16-26-24)19-5-7-20(32-3)8-6-19/h4-9,14-16H,10-13H2,1-3H3.
What are the key properties of 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine?
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine has a molecular weight of 494.64 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 24980314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).