N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2-oxopropyl)methanesulfonamide;N-ethyl-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-ethylsulfonylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(1-methylpyrrol-3-yl)sulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C95H102ClF12N19O13S8 — CID 158305467

About N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2-oxopropyl)methanesulfonamide;N-ethyl-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-ethylsulfonylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(1-methylpyrrol-3-yl)sulfonylmethyl]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)-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2-oxopropyl)methanesulfonamide;N-ethyl-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-ethylsulfonylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(1-methylpyrrol-3-yl)sulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 158305467) has the molecular formula C95H102ClF12N19O13S8 and a molecular weight of 2237.95 g/mol. Its IUPAC name is N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2-oxopropyl)methanesulfonamide;N-ethyl-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-ethylsulfonylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(1-methylpyrrol-3-yl)sulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2-oxopropyl)methanesulfonamide;N-ethyl-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-ethylsulfonylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(1-methylpyrrol-3-yl)sulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 158305467
• Molecular Formula: C95H102ClF12N19O13S8
• Molecular Weight: 2237.95 g/mol
• Exact Mass: 2235.52
• IUPAC Name: N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2-oxopropyl)methanesulfonamide;N-ethyl-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-ethylsulfonylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(1-methylpyrrol-3-yl)sulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: CC(=O)CN(c1ccc(CC(=O)N2CCN(C3=NC=NC4SC(CC(F)(F)F)=CC34)CC2)c(Cl)c1)S(C)(=O)=O.CCN(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O.CCS(=O)(=O)c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.Cn1ccc(S(=O)(=O)Cc2ccc(CC(=O)N3CCN(c4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2)c1
• InChI: InChI=1S/C26H26F3N5O3S2.C24H27ClF3N5O4S2.C23H26F3N5O3S2.C22H23F3N4O3S2/c1-32-7-6-21(15-32)39(36,37)16-19-4-2-18(3-5-19)12-23(35)33-8-10-34(11-9-33)24-22-13-20(14-26(27,28)29)38-25(22)31-17-30-24;1-15(34)13-33(39(2,36)37)17-4-3-16(20(25)10-17)9-21(35)31-5-7-32(8-6-31)22-19-11-18(12-24(26,27)28)38-23(19)30-14-29-22;1-3-31(36(2,33)34)17-6-4-16(5-7-17)12-20(32)29-8-10-30(11-9-29)21-19-13-18(14-23(24,25)26)35-22(19)28-15-27-21;1-2-34(31,32)17-5-3-15(4-6-17)11-19(30)28-7-9-29(10-8-28)20-18-12-16(13-22(23,24)25)33-21(18)27-14-26-20/h2-7,13,15,17H,8-12,14,16H2,1H3;3-4,10-11,14,19,23H,5-9,12-13H2,1-2H3;4-7,13,15H,3,8-12,14H2,1-2H3;3-6,12,14H,2,7-11,13H2,1H3
• InChIKey: GNAKYXZFYPBCSF-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 361.30 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2237.95
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2-oxopropyl)methanesulfonamide;N-ethyl-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-ethylsulfonylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(1-methylpyrrol-3-yl)sulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2-oxopropyl)methanesulfonamide;N-ethyl-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-ethylsulfonylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(1-methylpyrrol-3-yl)sulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 158305467) is N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2-oxopropyl)methanesulfonamide;N-ethyl-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-ethylsulfonylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(1-methylpyrrol-3-yl)sulfonylmethyl]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 N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2-oxopropyl)methanesulfonamide;N-ethyl-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-ethylsulfonylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(1-methylpyrrol-3-yl)sulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2-oxopropyl)methanesulfonamide;N-ethyl-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-ethylsulfonylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(1-methylpyrrol-3-yl)sulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)CN(c1ccc(CC(=O)N2CCN(C3=NC=NC4SC(CC(F)(F)F)=CC34)CC2)c(Cl)c1)S(C)(=O)=O.CCN(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O.CCS(=O)(=O)c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.Cn1ccc(S(=O)(=O)Cc2ccc(CC(=O)N3CCN(c4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2)c1.

What is the InChIKey of N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2-oxopropyl)methanesulfonamide;N-ethyl-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-ethylsulfonylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(1-methylpyrrol-3-yl)sulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is GNAKYXZFYPBCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3S2.C24H27ClF3N5O4S2.C23H26F3N5O3S2.C22H23F3N4O3S2/c1-32-7-6-21(15-32)39(36,37)16-19-4-2-18(3-5-19)12-23(35)33-8-10-34(11-9-33)24-22-13-20(14-26(27,28)29)38-25(22)31-17-30-24;1-15(34)13-33(39(2,36)37)17-4-3-16(20(25)10-17)9-21(35)31-5-7-32(8-6-31)22-19-11-18(12-24(26,27)28)38-23(19)30-14-29-22;1-3-31(36(2,33)34)17-6-4-16(5-7-17)12-20(32)29-8-10-30(11-9-29)21-19-13-18(14-23(24,25)26)35-22(19)28-15-27-21;1-2-34(31,32)17-5-3-15(4-6-17)11-19(30)28-7-9-29(10-8-28)20-18-12-16(13-22(23,24)25)33-21(18)27-14-26-20/h2-7,13,15,17H,8-12,14,16H2,1H3;3-4,10-11,14,19,23H,5-9,12-13H2,1-2H3;4-7,13,15H,3,8-12,14H2,1-2H3;3-6,12,14H,2,7-11,13H2,1H3.

What are the key properties of N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2-oxopropyl)methanesulfonamide;N-ethyl-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-ethylsulfonylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(1-methylpyrrol-3-yl)sulfonylmethyl]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)-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2-oxopropyl)methanesulfonamide;N-ethyl-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-ethylsulfonylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(1-methylpyrrol-3-yl)sulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 2237.95 g/mol, XLogP of 14.30, 27 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2-oxopropyl)methanesulfonamide;N-ethyl-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-ethylsulfonylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(1-methylpyrrol-3-yl)sulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 158305467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).