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

C24H23FN4O2S2 — CID 16553198

IUPAC4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)c(C)c1
InChIInChI=1S/C24H23FN4O2S2/c1-16-3-8-21(17(2)13-16)33(30,31)29-11-9-28(10-12-29)23-22-20(14-32-24(22)27-15-26-23)18-4-6-19(25)7-5-18/h3-8,13-15H,9-12H2,1-2H3
InChIKeyWRQIPMGQOSBQGW-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.63
Rot. Bonds4

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

4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine (PubChem CID 16553198) has the molecular formula C24H23FN4O2S2 and a molecular weight of 482.61 g/mol. Its IUPAC name is 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
PubChem CID16553198
Molecular FormulaC24H23FN4O2S2
Molecular Weight482.61 g/mol
Exact Mass482.12
IUPAC Name4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)c(C)c1
InChIInChI=1S/C24H23FN4O2S2/c1-16-3-8-21(17(2)13-16)33(30,31)29-11-9-28(10-12-29)23-22-20(14-32-24(22)27-15-26-23)18-4-6-19(25)7-5-18/h3-8,13-15H,9-12H2,1-2H3
InChIKeyWRQIPMGQOSBQGW-UHFFFAOYSA-N
XLogP4.63
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine (CID 16553198) is 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine is Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)c(C)c1.
What is the InChIKey of 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
The InChIKey is WRQIPMGQOSBQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S2/c1-16-3-8-21(17(2)13-16)33(30,31)29-11-9-28(10-12-29)23-22-20(14-32-24(22)27-15-26-23)18-4-6-19(25)7-5-18/h3-8,13-15H,9-12H2,1-2H3.
What are the key properties of 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine has a molecular weight of 482.61 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 16553198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).