tert-butyl 2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;methyl 4-bromo-3-methylthiophene-2-carboxylate;methyl 3-methylthiophene-2-carboxylate;methyl 3-methyl-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate;2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid

C84H90BrF9N2O12S5 — CID 159358163

About tert-butyl 2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;methyl 4-bromo-3-methylthiophene-2-carboxylate;methyl 3-methylthiophene-2-carboxylate;methyl 3-methyl-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate;2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid

tert-butyl 2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;methyl 4-bromo-3-methylthiophene-2-carboxylate;methyl 3-methylthiophene-2-carboxylate;methyl 3-methyl-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate;2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (PubChem CID 159358163) has the molecular formula C84H90BrF9N2O12S5 and a molecular weight of 1730.87 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;methyl 4-bromo-3-methylthiophene-2-carboxylate;methyl 3-methylthiophene-2-carboxylate;methyl 3-methyl-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate;2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;methyl 4-bromo-3-methylthiophene-2-carboxylate;methyl 3-methylthiophene-2-carboxylate;methyl 3-methyl-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate;2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
• PubChem CID: 159358163
• Molecular Formula: C84H90BrF9N2O12S5
• Molecular Weight: 1730.87 g/mol
• Exact Mass: 1728.41
• IUPAC Name: tert-butyl 2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;methyl 4-bromo-3-methylthiophene-2-carboxylate;methyl 3-methylthiophene-2-carboxylate;methyl 3-methyl-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate;2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
• SMILES: C.C.COC(=O)c1scc(-c2ccc(C(F)(F)F)cc2)c1C.COC(=O)c1scc(Br)c1C.COC(=O)c1sccc1C.Cc1c(-c2ccc(C(F)(F)F)cc2)csc1CN1CCc2ccc(OCC(=O)O)cc2CC1.Cc1c(-c2ccc(C(F)(F)F)cc2)csc1CN1CCc2ccc(OCC(=O)OC(C)(C)C)cc2CC1
• InChI: InChI=1S/C29H32F3NO3S.C25H24F3NO3S.C14H11F3O2S.C7H7BrO2S.C7H8O2S.2CH4/c1-19-25(21-5-8-23(9-6-21)29(30,31)32)18-37-26(19)16-33-13-11-20-7-10-24(15-22(20)12-14-33)35-17-27(34)36-28(2,3)4;1-16-22(18-2-5-20(6-3-18)25(26,27)28)15-33-23(16)13-29-10-8-17-4-7-21(32-14-24(30)31)12-19(17)9-11-29;1-8-11(7-20-12(8)13(18)19-2)9-3-5-10(6-4-9)14(15,16)17;1-4-5(8)3-11-6(4)7(9)10-2;1-5-3-4-10-6(5)7(8)9-2;;/h5-10,15,18H,11-14,16-17H2,1-4H3;2-7,12,15H,8-11,13-14H2,1H3,(H,30,31);3-7H,1-2H3;3H,1-2H3;3-4H,1-2H3;2*1H4
• InChIKey: LIEPEVGSGSFCPU-UHFFFAOYSA-N
• XLogP: 23.12
• TPSA: 167.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1730.87
LogP ≤ 5	23.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;methyl 4-bromo-3-methylthiophene-2-carboxylate;methyl 3-methylthiophene-2-carboxylate;methyl 3-methyl-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate;2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?

The IUPAC name of tert-butyl 2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;methyl 4-bromo-3-methylthiophene-2-carboxylate;methyl 3-methylthiophene-2-carboxylate;methyl 3-methyl-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate;2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (CID 159358163) is tert-butyl 2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;methyl 4-bromo-3-methylthiophene-2-carboxylate;methyl 3-methylthiophene-2-carboxylate;methyl 3-methyl-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate;2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid.

What is the SMILES notation for tert-butyl 2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;methyl 4-bromo-3-methylthiophene-2-carboxylate;methyl 3-methylthiophene-2-carboxylate;methyl 3-methyl-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate;2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?

The canonical SMILES for tert-butyl 2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;methyl 4-bromo-3-methylthiophene-2-carboxylate;methyl 3-methylthiophene-2-carboxylate;methyl 3-methyl-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate;2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is C.C.COC(=O)c1scc(-c2ccc(C(F)(F)F)cc2)c1C.COC(=O)c1scc(Br)c1C.COC(=O)c1sccc1C.Cc1c(-c2ccc(C(F)(F)F)cc2)csc1CN1CCc2ccc(OCC(=O)O)cc2CC1.Cc1c(-c2ccc(C(F)(F)F)cc2)csc1CN1CCc2ccc(OCC(=O)OC(C)(C)C)cc2CC1.

What is the InChIKey of tert-butyl 2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;methyl 4-bromo-3-methylthiophene-2-carboxylate;methyl 3-methylthiophene-2-carboxylate;methyl 3-methyl-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate;2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?

The InChIKey is LIEPEVGSGSFCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO3S.C25H24F3NO3S.C14H11F3O2S.C7H7BrO2S.C7H8O2S.2CH4/c1-19-25(21-5-8-23(9-6-21)29(30,31)32)18-37-26(19)16-33-13-11-20-7-10-24(15-22(20)12-14-33)35-17-27(34)36-28(2,3)4;1-16-22(18-2-5-20(6-3-18)25(26,27)28)15-33-23(16)13-29-10-8-17-4-7-21(32-14-24(30)31)12-19(17)9-11-29;1-8-11(7-20-12(8)13(18)19-2)9-3-5-10(6-4-9)14(15,16)17;1-4-5(8)3-11-6(4)7(9)10-2;1-5-3-4-10-6(5)7(8)9-2;;/h5-10,15,18H,11-14,16-17H2,1-4H3;2-7,12,15H,8-11,13-14H2,1H3,(H,30,31);3-7H,1-2H3;3H,1-2H3;3-4H,1-2H3;2*1H4.

What are the key properties of tert-butyl 2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;methyl 4-bromo-3-methylthiophene-2-carboxylate;methyl 3-methylthiophene-2-carboxylate;methyl 3-methyl-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate;2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?

tert-butyl 2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;methyl 4-bromo-3-methylthiophene-2-carboxylate;methyl 3-methylthiophene-2-carboxylate;methyl 3-methyl-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate;2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid has a molecular weight of 1730.87 g/mol, XLogP of 23.12, 16 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;methyl 4-bromo-3-methylthiophene-2-carboxylate;methyl 3-methylthiophene-2-carboxylate;methyl 3-methyl-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate;2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is sourced from PubChem (CID 159358163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).