4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C77H85F3N22O6S4 — CID 160893046

About 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one

4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 160893046) has the molecular formula C77H85F3N22O6S4 and a molecular weight of 1599.94 g/mol. Its IUPAC name is 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 160893046
• Molecular Formula: C77H85F3N22O6S4
• Molecular Weight: 1599.94 g/mol
• Exact Mass: 1598.59
• IUPAC Name: 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: CCc1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3)ncnc2s1.CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)ncnc2s1.CCc1cc2c(N3CCN(C(=O)COn4nnc5ccccc54)CC3)ncnc2s1.CCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)ncnc2s1
• InChI: InChI=1S/C22H25N7O2S.C20H21N7O2S.C20H22N4OS.C15H17F3N4OS/c1-2-16-14-17-21(23-15-24-22(17)32-16)28-11-9-27(10-12-28)20(30)8-5-13-31-29-19-7-4-3-6-18(19)25-26-29;1-2-14-11-15-19(21-13-22-20(15)30-14)26-9-7-25(8-10-26)18(28)12-29-27-17-6-4-3-5-16(17)23-24-27;1-2-16-13-17-19(21-14-22-20(17)26-16)24-10-8-23(9-11-24)18(25)12-15-6-4-3-5-7-15;1-2-10-7-11-13(19-9-20-14(11)24-10)22-5-3-21(4-6-22)12(23)8-15(16,17)18/h3-4,6-7,14-15H,2,5,8-13H2,1H3;3-6,11,13H,2,7-10,12H2,1H3;3-7,13-14H,2,8-12H2,1H3;7,9H,2-6,8H2,1H3
• InChIKey: SONHUHLUDLUDEY-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 277.20 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1599.94
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 160893046) is 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

What is the SMILES notation for 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The canonical SMILES for 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CCc1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3)ncnc2s1.CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)ncnc2s1.CCc1cc2c(N3CCN(C(=O)COn4nnc5ccccc54)CC3)ncnc2s1.CCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)ncnc2s1.

What is the InChIKey of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The InChIKey is SONHUHLUDLUDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S.C20H21N7O2S.C20H22N4OS.C15H17F3N4OS/c1-2-16-14-17-21(23-15-24-22(17)32-16)28-11-9-27(10-12-28)20(30)8-5-13-31-29-19-7-4-3-6-18(19)25-26-29;1-2-14-11-15-19(21-13-22-20(15)30-14)26-9-7-25(8-10-26)18(28)12-29-27-17-6-4-3-5-16(17)23-24-27;1-2-16-13-17-19(21-14-22-20(17)26-16)24-10-8-23(9-11-24)18(25)12-15-6-4-3-5-7-15;1-2-10-7-11-13(19-9-20-14(11)24-10)22-5-3-21(4-6-22)12(23)8-15(16,17)18/h3-4,6-7,14-15H,2,5,8-13H2,1H3;3-6,11,13H,2,7-10,12H2,1H3;3-7,13-14H,2,8-12H2,1H3;7,9H,2-6,8H2,1H3.

What are the key properties of 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 1599.94 g/mol, XLogP of 10.33, 19 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;2-(benzotriazol-1-yloxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 160893046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).