2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-methylmethanesulfonamide;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone

C87H92Cl3F9N18O10S7 — CID 161317591

About 2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-methylmethanesulfonamide;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone

2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-methylmethanesulfonamide;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone (PubChem CID 161317591) has the molecular formula C87H92Cl3F9N18O10S7 and a molecular weight of 2051.62 g/mol. Its IUPAC name is 2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-methylmethanesulfonamide;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-methylmethanesulfonamide;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
• PubChem CID: 161317591
• Molecular Formula: C87H92Cl3F9N18O10S7
• Molecular Weight: 2051.62 g/mol
• Exact Mass: 2048.42
• IUPAC Name: 2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-methylmethanesulfonamide;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
• SMILES: CCN(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c(Cl)c1)S(C)(=O)=O.CCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)ncnc2s1.CN(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c(Cl)c1)S(C)(=O)=O.CS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c(Cl)c1
• InChI: InChI=1S/C23H25ClF3N5O3S2.C22H23ClF3N5O3S2.C22H22ClF3N4O3S2.C20H22N4OS/c1-3-32(37(2,34)35)16-5-4-15(19(24)11-16)10-20(33)30-6-8-31(9-7-30)21-18-12-17(13-23(25,26)27)36-22(18)29-14-28-21;1-29(36(2,33)34)15-4-3-14(18(23)10-15)9-19(32)30-5-7-31(8-6-30)20-17-11-16(12-22(24,25)26)35-21(17)28-13-27-20;1-35(32,33)12-14-2-3-15(18(23)8-14)9-19(31)29-4-6-30(7-5-29)20-17-10-16(11-22(24,25)26)34-21(17)28-13-27-20;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/h4-5,11-12,14H,3,6-10,13H2,1-2H3;3-4,10-11,13H,5-9,12H2,1-2H3;2-3,8,10,13H,4-7,9,11-12H2,1H3;3-7,13-14H,2,8-12H2,1H3
• InChIKey: VJRYWIBXJQRMTF-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 306.22 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2051.62
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-methylmethanesulfonamide;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone?

The IUPAC name of 2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-methylmethanesulfonamide;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone (CID 161317591) is 2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-methylmethanesulfonamide;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone.

What is the SMILES notation for 2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-methylmethanesulfonamide;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone?

The canonical SMILES for 2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-methylmethanesulfonamide;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone is CCN(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c(Cl)c1)S(C)(=O)=O.CCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)ncnc2s1.CN(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c(Cl)c1)S(C)(=O)=O.CS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)c(Cl)c1.

What is the InChIKey of 2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-methylmethanesulfonamide;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone?

The InChIKey is VJRYWIBXJQRMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N5O3S2.C22H23ClF3N5O3S2.C22H22ClF3N4O3S2.C20H22N4OS/c1-3-32(37(2,34)35)16-5-4-15(19(24)11-16)10-20(33)30-6-8-31(9-7-30)21-18-12-17(13-23(25,26)27)36-22(18)29-14-28-21;1-29(36(2,33)34)15-4-3-14(18(23)10-15)9-19(32)30-5-7-31(8-6-30)20-17-11-16(12-22(24,25)26)35-21(17)28-13-27-20;1-35(32,33)12-14-2-3-15(18(23)8-14)9-19(31)29-4-6-30(7-5-29)20-17-10-16(11-22(24,25)26)34-21(17)28-13-27-20;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/h4-5,11-12,14H,3,6-10,13H2,1-2H3;3-4,10-11,13H,5-9,12H2,1-2H3;2-3,8,10,13H,4-7,9,11-12H2,1H3;3-7,13-14H,2,8-12H2,1H3.

What are the key properties of 2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-methylmethanesulfonamide;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone?

2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-methylmethanesulfonamide;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone has a molecular weight of 2051.62 g/mol, XLogP of 14.89, 23 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide;N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-methylmethanesulfonamide;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 161317591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).