bis(2-(4-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);N-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C88H93F12N17O8S6 — CID 159816799

About bis(2-(4-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);N-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

bis(2-(4-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);N-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 159816799) has the molecular formula C88H93F12N17O8S6 and a molecular weight of 1937.20 g/mol. Its IUPAC name is bis(2-(4-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);N-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: bis(2-(4-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);N-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 159816799
• Molecular Formula: C88H93F12N17O8S6
• Molecular Weight: 1937.20 g/mol
• Exact Mass: 1935.55
• IUPAC Name: bis(2-(4-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);N-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: CCc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.CCc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.CN(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O.CS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
• InChI: InChI=1S/C22H24F3N5O3S2.C22H23F3N4O3S2.2C22H23F3N4OS/c1-28(35(2,32)33)16-5-3-15(4-6-16)11-19(31)29-7-9-30(10-8-29)20-18-12-17(13-22(23,24)25)34-21(18)27-14-26-20;1-34(31,32)13-16-4-2-15(3-5-16)10-19(30)28-6-8-29(9-7-28)20-18-11-17(12-22(23,24)25)33-21(18)27-14-26-20;2*1-2-15-3-5-16(6-4-15)11-19(30)28-7-9-29(10-8-28)20-18-12-17(13-22(23,24)25)31-21(18)27-14-26-20/h3-6,12,14H,7-11,13H2,1-2H3;2-5,11,14H,6-10,12-13H2,1H3;2*3-6,12,14H,2,7-11,13H2,1H3
• InChIKey: NLSGFDQLSZTUHH-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 268.84 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1937.20
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);N-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of bis(2-(4-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);N-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 159816799) is bis(2-(4-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);N-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;2-[4-(methylsulfonylmethyl)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 bis(2-(4-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);N-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for bis(2-(4-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);N-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CCc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.CCc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.CN(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O.CS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.

What is the InChIKey of bis(2-(4-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);N-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is NLSGFDQLSZTUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3S2.C22H23F3N4O3S2.2C22H23F3N4OS/c1-28(35(2,32)33)16-5-3-15(4-6-16)11-19(31)29-7-9-30(10-8-29)20-18-12-17(13-22(23,24)25)34-21(18)27-14-26-20;1-34(31,32)13-16-4-2-15(3-5-16)10-19(30)28-6-8-29(9-7-28)20-18-11-17(12-22(23,24)25)33-21(18)27-14-26-20;2*1-2-15-3-5-16(6-4-15)11-19(30)28-7-9-29(10-8-28)20-18-12-17(13-22(23,24)25)31-21(18)27-14-26-20/h3-6,12,14H,7-11,13H2,1-2H3;2-5,11,14H,6-10,12-13H2,1H3;2*3-6,12,14H,2,7-11,13H2,1H3.

What are the key properties of bis(2-(4-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);N-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

bis(2-(4-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);N-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 1937.20 g/mol, XLogP of 14.81, 22 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(4-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);N-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 159816799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).