2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile

C24H21N5O3S2 — CID 24687469

IUPAC2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccccc5C#N)CC4)c23)cc1
InChIInChI=1S/C24H21N5O3S2/c1-32-19-8-6-17(7-9-19)20-15-33-24-22(20)23(26-16-27-24)28-10-12-29(13-11-28)34(30,31)21-5-3-2-4-18(21)14-25/h2-9,15-16H,10-13H2,1H3
InChIKeyACHURCNISHFVCG-UHFFFAOYSA-N
MW491.60 g/mol
LogP3.75
Rot. Bonds5

About 2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 24687469) has the molecular formula C24H21N5O3S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID24687469
Molecular FormulaC24H21N5O3S2
Molecular Weight491.60 g/mol
Exact Mass491.11
IUPAC Name2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccccc5C#N)CC4)c23)cc1
InChIInChI=1S/C24H21N5O3S2/c1-32-19-8-6-17(7-9-19)20-15-33-24-22(20)23(26-16-27-24)28-10-12-29(13-11-28)34(30,31)21-5-3-2-4-18(21)14-25/h2-9,15-16H,10-13H2,1H3
InChIKeyACHURCNISHFVCG-UHFFFAOYSA-N
XLogP3.75
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
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
4-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 24980314
1-[4-[4-[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 24981097
4-[3-[4-[6-(2,2,2-Trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile
CID 155523557

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile (CID 24687469) is 2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile is COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccccc5C#N)CC4)c23)cc1.
What is the InChIKey of 2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is ACHURCNISHFVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S2/c1-32-19-8-6-17(7-9-19)20-15-33-24-22(20)23(26-16-27-24)28-10-12-29(13-11-28)34(30,31)21-5-3-2-4-18(21)14-25/h2-9,15-16H,10-13H2,1H3.
What are the key properties of 2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 491.60 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 24687469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).