2-[4-(1-methylsulfonylbutyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C25H29F3N4O3S2 — CID 118886374

About 2-[4-(1-methylsulfonylbutyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-[4-(1-methylsulfonylbutyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 118886374) has the molecular formula C25H29F3N4O3S2 and a molecular weight of 554.66 g/mol. Its IUPAC name is 2-[4-(1-methylsulfonylbutyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-(1-methylsulfonylbutyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 118886374
• Molecular Formula: C25H29F3N4O3S2
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.16
• IUPAC Name: 2-[4-(1-methylsulfonylbutyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: CCCC(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O
• InChI: InChI=1S/C25H29F3N4O3S2/c1-3-4-21(37(2,34)35)18-7-5-17(6-8-18)13-22(33)31-9-11-32(12-10-31)23-20-14-19(15-25(26,27)28)36-24(20)30-16-29-23/h5-8,14,16,21H,3-4,9-13,15H2,1-2H3
• InChIKey: BFZLPVURTVIRCG-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 83.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylsulfonylbutyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-(1-methylsulfonylbutyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 118886374) is 2-[4-(1-methylsulfonylbutyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-(1-methylsulfonylbutyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-(1-methylsulfonylbutyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CCCC(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O.

What is the InChIKey of 2-[4-(1-methylsulfonylbutyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is BFZLPVURTVIRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3S2/c1-3-4-21(37(2,34)35)18-7-5-17(6-8-18)13-22(33)31-9-11-32(12-10-31)23-20-14-19(15-25(26,27)28)36-24(20)30-16-29-23/h5-8,14,16,21H,3-4,9-13,15H2,1-2H3.

What are the key properties of 2-[4-(1-methylsulfonylbutyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

2-[4-(1-methylsulfonylbutyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 554.66 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-methylsulfonylbutyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118886374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).