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

C22H28N4O2S2 — CID 1276160

IUPAC4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)c2c1C
InChIInChI=1S/C22H28N4O2S2/c1-15-16(2)29-21-19(15)20(23-14-24-21)25-10-12-26(13-11-25)30(27,28)18-8-6-17(7-9-18)22(3,4)5/h6-9,14H,10-13H2,1-5H3
InChIKeyVDTGYRUIQQDQTL-UHFFFAOYSA-N
MW444.63 g/mol
LogP4.12
Rot. Bonds3

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

4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 1276160) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID1276160
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC Name4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)c2c1C
InChIInChI=1S/C22H28N4O2S2/c1-15-16(2)29-21-19(15)20(23-14-24-21)25-10-12-26(13-11-25)30(27,28)18-8-6-17(7-9-18)22(3,4)5/h6-9,14H,10-13H2,1-5H3
InChIKeyVDTGYRUIQQDQTL-UHFFFAOYSA-N
XLogP4.12
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 18190429
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine
CID 1466682
5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 2686001
5,6-dimethyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 705854
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 24981281
4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 1039191
5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 8566414
4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 35475008
5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 133352615
4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80673981
N-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanesulfonamide
CID 41332420
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile
CID 26440336

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine (CID 1276160) is 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1sc2ncnc(N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)c2c1C.
What is the InChIKey of 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is VDTGYRUIQQDQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c1-15-16(2)29-21-19(15)20(23-14-24-21)25-10-12-26(13-11-25)30(27,28)18-8-6-17(7-9-18)22(3,4)5/h6-9,14H,10-13H2,1-5H3.
What are the key properties of 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 444.63 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 1276160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).