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

C23H21FN4O2S2 — CID 16553200

IUPAC5-(4-fluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1
InChIInChI=1S/C23H21FN4O2S2/c1-16-2-8-19(9-3-16)32(29,30)28-12-10-27(11-13-28)22-21-20(14-31-23(21)26-15-25-22)17-4-6-18(24)7-5-17/h2-9,14-15H,10-13H2,1H3
InChIKeyOQGAQWBYQABERH-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.32
Rot. Bonds4

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

5-(4-fluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 16553200) has the molecular formula C23H21FN4O2S2 and a molecular weight of 468.58 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID16553200
Molecular FormulaC23H21FN4O2S2
Molecular Weight468.58 g/mol
Exact Mass468.11
IUPAC Name5-(4-fluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1
InChIInChI=1S/C23H21FN4O2S2/c1-16-2-8-19(9-3-16)32(29,30)28-12-10-27(11-13-28)22-21-20(14-31-23(21)26-15-25-22)17-4-6-18(24)7-5-17/h2-9,14-15H,10-13H2,1H3
InChIKeyOQGAQWBYQABERH-UHFFFAOYSA-N
XLogP4.32
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-fluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine (CID 16553200) is 5-(4-fluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine is Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is OQGAQWBYQABERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S2/c1-16-2-8-19(9-3-16)32(29,30)28-12-10-27(11-13-28)22-21-20(14-31-23(21)26-15-25-22)17-4-6-18(24)7-5-17/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
5-(4-fluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 468.58 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 16553200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).