4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine

C20H24N4O2S2 — CID 2448681

IUPAC4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncnc4sc(C)c(C)c34)CC2)c(C)c1
InChIInChI=1S/C20H24N4O2S2/c1-13-5-6-17(14(2)11-13)28(25,26)24-9-7-23(8-10-24)19-18-15(3)16(4)27-20(18)22-12-21-19/h5-6,11-12H,7-10H2,1-4H3
InChIKeyOTRWRATYVPCANO-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.44
Rot. Bonds3

About 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine

4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 2448681) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID2448681
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC Name4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncnc4sc(C)c(C)c34)CC2)c(C)c1
InChIInChI=1S/C20H24N4O2S2/c1-13-5-6-17(14(2)11-13)28(25,26)24-9-7-23(8-10-24)19-18-15(3)16(4)27-20(18)22-12-21-19/h5-6,11-12H,7-10H2,1-4H3
InChIKeyOTRWRATYVPCANO-UHFFFAOYSA-N
XLogP3.44
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.44
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]-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine (CID 2448681) is 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4sc(C)c(C)c34)CC2)c(C)c1.
What is the InChIKey of 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is OTRWRATYVPCANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-13-5-6-17(14(2)11-13)28(25,26)24-9-7-23(8-10-24)19-18-15(3)16(4)27-20(18)22-12-21-19/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 416.57 g/mol, XLogP of 3.44, 3 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]-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 2448681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).