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

C92H87BrF12N2O10S6 — CID 157425795

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

5-bromo-3-methylthiophene-2-carbaldehyde;tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;3-methylthiophene-2-carbaldehyde;3-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (PubChem CID 157425795) has the molecular formula C92H87BrF12N2O10S6 and a molecular weight of 1880.99 g/mol. Its IUPAC name is 5-bromo-3-methylthiophene-2-carbaldehyde;tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;3-methylthiophene-2-carbaldehyde;3-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 5-bromo-3-methylthiophene-2-carbaldehyde;tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;3-methylthiophene-2-carbaldehyde;3-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
• PubChem CID: 157425795
• Molecular Formula: C92H87BrF12N2O10S6
• Molecular Weight: 1880.99 g/mol
• Exact Mass: 1878.37
• IUPAC Name: 5-bromo-3-methylthiophene-2-carbaldehyde;tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;3-methylthiophene-2-carbaldehyde;3-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
• SMILES: Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1C=O.Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CN1CCc2ccc(OCC(=O)O)cc2CC1.Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CN1CCc2ccc(OCC(=O)OC(C)(C)C)cc2CC1.Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CO.Cc1cc(Br)sc1C=O.Cc1ccsc1C=O
• InChI: InChI=1S/C29H32F3NO3S.C25H24F3NO3S.C13H11F3OS.C13H9F3OS.C6H5BrOS.C6H6OS/c1-19-15-25(21-5-8-23(9-6-21)29(30,31)32)37-26(19)17-33-13-11-20-7-10-24(16-22(20)12-14-33)35-18-27(34)36-28(2,3)4;1-16-12-22(18-2-5-20(6-3-18)25(26,27)28)33-23(16)14-29-10-8-17-4-7-21(32-15-24(30)31)13-19(17)9-11-29;2*1-8-6-11(18-12(8)7-17)9-2-4-10(5-3-9)13(14,15)16;1-4-2-6(7)9-5(4)3-8;1-5-2-3-8-6(5)4-7/h5-10,15-16H,11-14,17-18H2,1-4H3;2-7,12-13H,8-11,14-15H2,1H3,(H,30,31);2-6,17H,7H2,1H3;2-7H,1H3;2-3H,1H3;2-4H,1H3
• InChIKey: BPYDGGACMCMLOC-UHFFFAOYSA-N
• XLogP: 26.16
• TPSA: 159.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1880.99
LogP ≤ 5	26.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-bromo-3-methylthiophene-2-carbaldehyde;tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;3-methylthiophene-2-carbaldehyde;3-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (CID 157425795) is 5-bromo-3-methylthiophene-2-carbaldehyde;tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;3-methylthiophene-2-carbaldehyde;3-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;2-[[3-[[3-methyl-5-[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 5-bromo-3-methylthiophene-2-carbaldehyde;tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;3-methylthiophene-2-carbaldehyde;3-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?

The canonical SMILES for 5-bromo-3-methylthiophene-2-carbaldehyde;tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;3-methylthiophene-2-carbaldehyde;3-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1C=O.Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CN1CCc2ccc(OCC(=O)O)cc2CC1.Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CN1CCc2ccc(OCC(=O)OC(C)(C)C)cc2CC1.Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CO.Cc1cc(Br)sc1C=O.Cc1ccsc1C=O.

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

The InChIKey is BPYDGGACMCMLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO3S.C25H24F3NO3S.C13H11F3OS.C13H9F3OS.C6H5BrOS.C6H6OS/c1-19-15-25(21-5-8-23(9-6-21)29(30,31)32)37-26(19)17-33-13-11-20-7-10-24(16-22(20)12-14-33)35-18-27(34)36-28(2,3)4;1-16-12-22(18-2-5-20(6-3-18)25(26,27)28)33-23(16)14-29-10-8-17-4-7-21(32-15-24(30)31)13-19(17)9-11-29;2*1-8-6-11(18-12(8)7-17)9-2-4-10(5-3-9)13(14,15)16;1-4-2-6(7)9-5(4)3-8;1-5-2-3-8-6(5)4-7/h5-10,15-16H,11-14,17-18H2,1-4H3;2-7,12-13H,8-11,14-15H2,1H3,(H,30,31);2-6,17H,7H2,1H3;2-7H,1H3;2-3H,1H3;2-4H,1H3.

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

5-bromo-3-methylthiophene-2-carbaldehyde;tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;3-methylthiophene-2-carbaldehyde;3-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid has a molecular weight of 1880.99 g/mol, XLogP of 26.16, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-methylthiophene-2-carbaldehyde;tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;3-methylthiophene-2-carbaldehyde;3-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is sourced from PubChem (CID 157425795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).