2,5,6-trimethyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine

C20H24N4O2S2 — CID 647994

IUPAC2,5,6-trimethyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc(C)c(C)c34)CC2)cc1
InChIInChI=1S/C20H24N4O2S2/c1-13-5-7-17(8-6-13)28(25,26)24-11-9-23(10-12-24)19-18-14(2)15(3)27-20(18)22-16(4)21-19/h5-8H,9-12H2,1-4H3
InChIKeySNAOOGSYAAJGCJ-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.44
Rot. Bonds3

About 2,5,6-trimethyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine

2,5,6-trimethyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 647994) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2,5,6-trimethyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2,5,6-trimethyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID647994
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC Name2,5,6-trimethyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc(C)c(C)c34)CC2)cc1
InChIInChI=1S/C20H24N4O2S2/c1-13-5-7-17(8-6-13)28(25,26)24-11-9-23(10-12-24)19-18-14(2)15(3)27-20(18)22-16(4)21-19/h5-8H,9-12H2,1-4H3
InChIKeySNAOOGSYAAJGCJ-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 2,5,6-trimethyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 2,5,6-trimethyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine (CID 647994) is 2,5,6-trimethyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 2,5,6-trimethyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 2,5,6-trimethyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine is Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc(C)c(C)c34)CC2)cc1.
What is the InChIKey of 2,5,6-trimethyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is SNAOOGSYAAJGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-13-5-7-17(8-6-13)28(25,26)24-11-9-23(10-12-24)19-18-14(2)15(3)27-20(18)22-16(4)21-19/h5-8H,9-12H2,1-4H3.
What are the key properties of 2,5,6-trimethyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
2,5,6-trimethyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[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 2,5,6-trimethyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 647994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).