4-bromothiophene-2-carbaldehyde;ethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid

C77H76BBrF12N2O10S4 — CID 158508268

About 4-bromothiophene-2-carbaldehyde;ethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid

4-bromothiophene-2-carbaldehyde;ethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (PubChem CID 158508268) has the molecular formula C77H76BBrF12N2O10S4 and a molecular weight of 1636.42 g/mol. Its IUPAC name is 4-bromothiophene-2-carbaldehyde;ethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 4-bromothiophene-2-carbaldehyde;ethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
• PubChem CID: 158508268
• Molecular Formula: C77H76BBrF12N2O10S4
• Molecular Weight: 1636.42 g/mol
• Exact Mass: 1634.35
• IUPAC Name: 4-bromothiophene-2-carbaldehyde;ethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
• SMILES: C.C.C.CCOC(=O)COc1ccc2c(c1)CCN(Cc1cc(-c3ccc(C(F)(F)F)cc3)cs1)CC2.O=C(O)COc1ccc2c(c1)CCN(Cc1cc(-c3ccc(C(F)(F)F)cc3)cs1)CC2.O=Cc1cc(-c2ccc(C(F)(F)F)cc2)cs1.O=Cc1cc(Br)cs1.OB(O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H26F3NO3S.C24H22F3NO3S.C12H7F3OS.C7H6BF3O2.C5H3BrOS.3CH4/c1-2-32-25(31)16-33-23-8-5-19-9-11-30(12-10-20(19)13-23)15-24-14-21(17-34-24)18-3-6-22(7-4-18)26(27,28)29;25-24(26,27)20-4-1-16(2-5-20)19-12-22(32-15-19)13-28-9-7-17-3-6-21(31-14-23(29)30)11-18(17)8-10-28;13-12(14,15)10-3-1-8(2-4-10)9-5-11(6-16)17-7-9;9-7(10,11)5-1-3-6(4-2-5)8(12)13;6-4-1-5(2-7)8-3-4;;;/h3-8,13-14,17H,2,9-12,15-16H2,1H3;1-6,11-12,15H,7-10,13-14H2,(H,29,30);1-7H;1-4,12-13H;1-3H;3*1H4
• InChIKey: HKSPJHXHEMNWFW-UHFFFAOYSA-N
• XLogP: 20.34
• TPSA: 163.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1636.42
LogP ≤ 5	20.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromothiophene-2-carbaldehyde;ethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?

The IUPAC name of 4-bromothiophene-2-carbaldehyde;ethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (CID 158508268) is 4-bromothiophene-2-carbaldehyde;ethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;2-[[3-[[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 4-bromothiophene-2-carbaldehyde;ethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?

The canonical SMILES for 4-bromothiophene-2-carbaldehyde;ethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is C.C.C.CCOC(=O)COc1ccc2c(c1)CCN(Cc1cc(-c3ccc(C(F)(F)F)cc3)cs1)CC2.O=C(O)COc1ccc2c(c1)CCN(Cc1cc(-c3ccc(C(F)(F)F)cc3)cs1)CC2.O=Cc1cc(-c2ccc(C(F)(F)F)cc2)cs1.O=Cc1cc(Br)cs1.OB(O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 4-bromothiophene-2-carbaldehyde;ethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?

The InChIKey is HKSPJHXHEMNWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3S.C24H22F3NO3S.C12H7F3OS.C7H6BF3O2.C5H3BrOS.3CH4/c1-2-32-25(31)16-33-23-8-5-19-9-11-30(12-10-20(19)13-23)15-24-14-21(17-34-24)18-3-6-22(7-4-18)26(27,28)29;25-24(26,27)20-4-1-16(2-5-20)19-12-22(32-15-19)13-28-9-7-17-3-6-21(31-14-23(29)30)11-18(17)8-10-28;13-12(14,15)10-3-1-8(2-4-10)9-5-11(6-16)17-7-9;9-7(10,11)5-1-3-6(4-2-5)8(12)13;6-4-1-5(2-7)8-3-4;;;/h3-8,13-14,17H,2,9-12,15-16H2,1H3;1-6,11-12,15H,7-10,13-14H2,(H,29,30);1-7H;1-4,12-13H;1-3H;3*1H4.

What are the key properties of 4-bromothiophene-2-carbaldehyde;ethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?

4-bromothiophene-2-carbaldehyde;ethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;2-[[3-[[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 1636.42 g/mol, XLogP of 20.34, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromothiophene-2-carbaldehyde;ethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;2-[[3-[[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 158508268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).