1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone

C13H16N4O3S3 — CID 17410554

IUPAC1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CSc2ncnc3sccc23)CC1
InChIInChI=1S/C13H16N4O3S3/c1-23(19,20)17-5-3-16(4-6-17)11(18)8-22-13-10-2-7-21-12(10)14-9-15-13/h2,7,9H,3-6,8H2,1H3
InChIKeyCUFXJQJFAOHNCM-UHFFFAOYSA-N
MW372.50 g/mol
LogP0.89
Rot. Bonds4

About 1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone

1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone (PubChem CID 17410554) has the molecular formula C13H16N4O3S3 and a molecular weight of 372.50 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
PubChem CID17410554
Molecular FormulaC13H16N4O3S3
Molecular Weight372.50 g/mol
Exact Mass372.04
IUPAC Name1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CSc2ncnc3sccc23)CC1
InChIInChI=1S/C13H16N4O3S3/c1-23(19,20)17-5-3-16(4-6-17)11(18)8-22-13-10-2-7-21-12(10)14-9-15-13/h2,7,9H,3-6,8H2,1H3
InChIKeyCUFXJQJFAOHNCM-UHFFFAOYSA-N
XLogP0.89
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-piperazin-1-yl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 82147639
1-(4-benzylpiperidin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 2707951
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 7889521
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 7889522
2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 106678701
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 7889534
1-(3,4-dihydro-2H-quinolin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 2707962
2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814543
2-hydroxyethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 24518916
N-[[(2R)-butan-2-yl]carbamoyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 7889493
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2652588
2-methyl-3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoic acid
CID 64914745

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone?
The IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone (CID 17410554) is 1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone.
What is the SMILES notation for 1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone?
The canonical SMILES for 1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone is CS(=O)(=O)N1CCN(C(=O)CSc2ncnc3sccc23)CC1.
What is the InChIKey of 1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone?
The InChIKey is CUFXJQJFAOHNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S3/c1-23(19,20)17-5-3-16(4-6-17)11(18)8-22-13-10-2-7-21-12(10)14-9-15-13/h2,7,9H,3-6,8H2,1H3.
What are the key properties of 1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone?
1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone has a molecular weight of 372.50 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone is sourced from PubChem (CID 17410554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).