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

C22H26N4O3S3 — CID 27231440

IUPAC1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ncnc4sc(C)c(C)c34)CC2)c(C)c1
InChIInChI=1S/C22H26N4O3S3/c1-14-5-6-18(15(2)11-14)32(28,29)26-9-7-25(8-10-26)19(27)12-30-21-20-16(3)17(4)31-22(20)24-13-23-21/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyQAGONWVQFJZRGT-UHFFFAOYSA-N
MW490.68 g/mol
LogP3.55
Rot. Bonds5

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

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 27231440) has the molecular formula C22H26N4O3S3 and a molecular weight of 490.68 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID27231440
Molecular FormulaC22H26N4O3S3
Molecular Weight490.68 g/mol
Exact Mass490.12
IUPAC Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ncnc4sc(C)c(C)c34)CC2)c(C)c1
InChIInChI=1S/C22H26N4O3S3/c1-14-5-6-18(15(2)11-14)32(28,29)26-9-7-25(8-10-26)19(27)12-30-21-20-16(3)17(4)31-22(20)24-13-23-21/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyQAGONWVQFJZRGT-UHFFFAOYSA-N
XLogP3.55
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 26757221
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 798359
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 17431173
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7676494
3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 166346147
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 4811736
cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium
CID 8875679
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone
CID 17470269
4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 936504
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-dimethylacetamide
CID 78762835
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18274303
1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 75454798

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 27231440) is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ncnc4sc(C)c(C)c34)CC2)c(C)c1.
What is the InChIKey of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is QAGONWVQFJZRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S3/c1-14-5-6-18(15(2)11-14)32(28,29)26-9-7-25(8-10-26)19(27)12-30-21-20-16(3)17(4)31-22(20)24-13-23-21/h5-6,11,13H,7-10,12H2,1-4H3.
What are the key properties of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 490.68 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 27231440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).