Tert-butyl 2-[[2-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C₁₂₀H₁₄₁Br₂F₉N₁₀O₁₅S₁₀ — CID 158637483

About Tert-butyl 2-[[2-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Tert-butyl 2-[[2-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 158637483) has the molecular formula C₁₂₀H₁₄₁Br₂F₉N₁₀O₁₅S₁₀ and a molecular weight of 2614.96 g/mol. Its IUPAC name is tert-butyl 2-[[2-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 2-[[2-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 158637483
• Molecular Formula: C₁₂₀H₁₄₁Br₂F₉N₁₀O₁₅S₁₀
• Molecular Weight: 2614.96 g/mol
• Exact Mass: 2610.60
• IUPAC Name: tert-butyl 2-[[2-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccccc3C(F)(F)F)sc3c2CCCC3)sc2c1CCCC2.CC(C)OC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCCC3)sc2c1CCCC2.CCOC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCCC3)sc2c1C(C)CCC2.CCOC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCCC3)sc2c1CCC(C)C2.CCOC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCCC3)sc2c1CCC(C)C2
• InChI: InChI=1S/C30H33F3N2O3S2.2C23H27F3N2O3S2.2C22H27BrN2O3S2/c1-29(2,3)38-27(36)24-19-12-6-9-15-23(19)40-26(24)35-28(37)34-16-20-17-10-5-8-14-22(17)39-25(20)18-11-4-7-13-21(18)30(31,32)33;1-12(2)31-21(29)18-14-8-4-6-10-17(14)33-20(18)28-22(30)27-11-15-13-7-3-5-9-16(13)32-19(15)23(24,25)26;1-3-31-21(29)18-14-9-8-12(2)10-17(14)33-20(18)28-22(30)27-11-15-13-6-4-5-7-16(13)32-19(15)23(24,25)26;1-3-28-21(26)18-17-12(2)7-6-10-16(17)30-20(18)25-22(27)24-11-14-13-8-4-5-9-15(13)29-19(14)23;1-3-28-21(26)18-14-9-8-12(2)10-17(14)30-20(18)25-22(27)24-11-15-13-6-4-5-7-16(13)29-19(15)23/h4,7,11,13H,5-6,8-10,12,14-16H2,1-3H3,(H2,34,35,37);2*12H,3-11H2,1-2H3,(H2,27,28,30);2*12H,3-11H2,1-2H3,(H2,24,25,27)
• InChIKey: HZYKDRWYLKNVEV-UHFFFAOYSA-N
• XLogP: 33.80
• TPSA: 337.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2614.96
LogP ≤ 5	33.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-[[2-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of Tert-butyl 2-[[2-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 158637483) is tert-butyl 2-[[2-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for Tert-butyl 2-[[2-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for Tert-butyl 2-[[2-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccccc3C(F)(F)F)sc3c2CCCC3)sc2c1CCCC2.CC(C)OC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCCC3)sc2c1CCCC2.CCOC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCCC3)sc2c1C(C)CCC2.CCOC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCCC3)sc2c1CCC(C)C2.CCOC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCCC3)sc2c1CCC(C)C2.

What is the InChIKey of Tert-butyl 2-[[2-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is HZYKDRWYLKNVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O3S2.2C23H27F3N2O3S2.2C22H27BrN2O3S2/c1-29(2,3)38-27(36)24-19-12-6-9-15-23(19)40-26(24)35-28(37)34-16-20-17-10-5-8-14-22(17)39-25(20)18-11-4-7-13-21(18)30(31,32)33;1-12(2)31-21(29)18-14-8-4-6-10-17(14)33-20(18)28-22(30)27-11-15-13-7-3-5-9-16(13)32-19(15)23(24,25)26;1-3-31-21(29)18-14-9-8-12(2)10-17(14)33-20(18)28-22(30)27-11-15-13-6-4-5-7-16(13)32-19(15)23(24,25)26;1-3-28-21(26)18-17-12(2)7-6-10-16(17)30-20(18)25-22(27)24-11-14-13-8-4-5-9-15(13)29-19(14)23;1-3-28-21(26)18-14-9-8-12(2)10-17(14)30-20(18)25-22(27)24-11-15-13-6-4-5-7-16(13)29-19(15)23/h4,7,11,13H,5-6,8-10,12,14-16H2,1-3H3,(H2,34,35,37);2*12H,3-11H2,1-2H3,(H2,27,28,30);2*12H,3-11H2,1-2H3,(H2,24,25,27).

What are the key properties of Tert-butyl 2-[[2-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

Tert-butyl 2-[[2-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 2614.96 g/mol, XLogP of 33.80, 25 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-[[2-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 6-methyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 158637483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158637483 — identifiers, structure, computed properties (public domain)

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