2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-(butylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[2-(dimethylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide;propane-2-sulfinate

C98H114F12N19O13S8- — CID 158251456

About 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-(butylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[2-(dimethylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide;propane-2-sulfinate

2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-(butylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[2-(dimethylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide;propane-2-sulfinate (PubChem CID 158251456) has the molecular formula C98H114F12N19O13S8- and a molecular weight of 2250.62 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-(butylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[2-(dimethylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide;propane-2-sulfinate.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-(butylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[2-(dimethylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide;propane-2-sulfinate
• PubChem CID: 158251456
• Molecular Formula: C98H114F12N19O13S8-
• Molecular Weight: 2250.62 g/mol
• Exact Mass: 2248.64
• IUPAC Name: 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-(butylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[2-(dimethylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide;propane-2-sulfinate
• SMILES: CC(=O)NCCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.CC(C)S(=O)[O-].CCCCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.CN(C)CCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
• InChI: InChI=1S/C25H28F3N5O4S2.C25H30F3N5O3S2.C25H29F3N4O3S2.C20H20F3N5OS.C3H8O2S/c1-17(34)29-6-11-39(36,37)15-19-4-2-18(3-5-19)12-22(35)32-7-9-33(10-8-32)23-21-13-20(14-25(26,27)28)38-24(21)31-16-30-23;1-31(2)11-12-38(35,36)16-19-5-3-18(4-6-19)13-22(34)32-7-9-33(10-8-32)23-21-14-20(15-25(26,27)28)37-24(21)30-17-29-23;1-2-3-12-37(34,35)16-19-6-4-18(5-7-19)13-22(33)31-8-10-32(11-9-31)23-21-14-20(15-25(26,27)28)36-24(21)30-17-29-23;21-20(22,23)11-15-10-16-18(25-12-26-19(16)30-15)28-7-5-27(6-8-28)17(29)9-13-1-3-14(24)4-2-13;1-3(2)6(4)5/h2-5,13,16H,6-12,14-15H2,1H3,(H,29,34);3-6,14,17H,7-13,15-16H2,1-2H3;4-7,14,17H,2-3,8-13,15-16H2,1H3;1-4,10,12H,5-9,11,24H2;3H,1-2H3,(H,4,5)/p-1
• InChIKey: MYXOZJZRKXNJPB-UHFFFAOYSA-M
• XLogP: 13.85
• TPSA: 398.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2250.62
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-(butylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[2-(dimethylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide;propane-2-sulfinate?

The IUPAC name of 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-(butylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[2-(dimethylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide;propane-2-sulfinate (CID 158251456) is 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-(butylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[2-(dimethylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide;propane-2-sulfinate.

What is the SMILES notation for 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-(butylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[2-(dimethylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide;propane-2-sulfinate?

The canonical SMILES for 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-(butylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[2-(dimethylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide;propane-2-sulfinate is CC(=O)NCCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.CC(C)S(=O)[O-].CCCCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.CN(C)CCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.

What is the InChIKey of 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-(butylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[2-(dimethylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide;propane-2-sulfinate?

The InChIKey is MYXOZJZRKXNJPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28F3N5O4S2.C25H30F3N5O3S2.C25H29F3N4O3S2.C20H20F3N5OS.C3H8O2S/c1-17(34)29-6-11-39(36,37)15-19-4-2-18(3-5-19)12-22(35)32-7-9-33(10-8-32)23-21-13-20(14-25(26,27)28)38-24(21)31-16-30-23;1-31(2)11-12-38(35,36)16-19-5-3-18(4-6-19)13-22(34)32-7-9-33(10-8-32)23-21-14-20(15-25(26,27)28)37-24(21)30-17-29-23;1-2-3-12-37(34,35)16-19-6-4-18(5-7-19)13-22(33)31-8-10-32(11-9-31)23-21-14-20(15-25(26,27)28)36-24(21)30-17-29-23;21-20(22,23)11-15-10-16-18(25-12-26-19(16)30-15)28-7-5-27(6-8-28)17(29)9-13-1-3-14(24)4-2-13;1-3(2)6(4)5/h2-5,13,16H,6-12,14-15H2,1H3,(H,29,34);3-6,14,17H,7-13,15-16H2,1-2H3;4-7,14,17H,2-3,8-13,15-16H2,1H3;1-4,10,12H,5-9,11,24H2;3H,1-2H3,(H,4,5)/p-1.

What are the key properties of 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-(butylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[2-(dimethylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide;propane-2-sulfinate?

2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-(butylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[2-(dimethylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide;propane-2-sulfinate has a molecular weight of 2250.62 g/mol, XLogP of 13.85, 32 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-(butylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[2-(dimethylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[2-[[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methylsulfonyl]ethyl]acetamide;propane-2-sulfinate is sourced from PubChem (CID 158251456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).