1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyethanone

C20H22N4O4S2 — CID 2086366

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyethanone
SMILESCc1sc2ncnc(OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C
InChIInChI=1S/C20H22N4O4S2/c1-14-15(2)29-20-18(14)19(21-13-22-20)28-12-17(25)23-8-10-24(11-9-23)30(26,27)16-6-4-3-5-7-16/h3-7,13H,8-12H2,1-2H3
InChIKeyUJPUDCTYWVIBBF-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.22
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyethanone (PubChem CID 2086366) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyethanone
PubChem CID2086366
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyethanone
SMILESCc1sc2ncnc(OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C
InChIInChI=1S/C20H22N4O4S2/c1-14-15(2)29-20-18(14)19(21-13-22-20)28-12-17(25)23-8-10-24(11-9-23)30(26,27)16-6-4-3-5-7-16/h3-7,13H,8-12H2,1-2H3
InChIKeyUJPUDCTYWVIBBF-UHFFFAOYSA-N
XLogP2.22
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyethanone (CID 2086366) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyethanone is Cc1sc2ncnc(OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyethanone?
The InChIKey is UJPUDCTYWVIBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-14-15(2)29-20-18(14)19(21-13-22-20)28-12-17(25)23-8-10-24(11-9-23)30(26,27)16-6-4-3-5-7-16/h3-7,13H,8-12H2,1-2H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyethanone has a molecular weight of 446.55 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyethanone is sourced from PubChem (CID 2086366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).