sodium;ethyl 2-bromoacetate;ethyl 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide

C115H123BrF12N5NaO12S4 — CID 157370789

About sodium;ethyl 2-bromoacetate;ethyl 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide

sodium;ethyl 2-bromoacetate;ethyl 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide (PubChem CID 157370789) has the molecular formula C115H123BrF12N5NaO12S4 and a molecular weight of 2226.41 g/mol. Its IUPAC name is sodium;ethyl 2-bromoacetate;ethyl 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;ethyl 2-bromoacetate;ethyl 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide
• PubChem CID: 157370789
• Molecular Formula: C115H123BrF12N5NaO12S4
• Molecular Weight: 2226.41 g/mol
• Exact Mass: 2223.69
• IUPAC Name: sodium;ethyl 2-bromoacetate;ethyl 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide
• SMILES: CC1CN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)s2)CCc2ccc(O)cc21.CC1CN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)s2)CCc2ccc(OCC(=O)O)cc21.CCOC(=O)CBr.CCOC(=O)COc1ccc2c(c1)C(C)CN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.COc1ccc2c(c1)C(C)CN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.COc1ccc2c(c1)C(C)CNCC2.[Na+].[OH-]
• InChI: InChI=1S/C27H28F3NO3S.C25H24F3NO3S.C24H24F3NOS.C23H22F3NOS.C12H17NO.C4H7BrO2.Na.H2O/c1-3-33-26(32)17-34-22-9-6-19-12-13-31(15-18(2)24(19)14-22)16-23-10-11-25(35-23)20-4-7-21(8-5-20)27(28,29)30;1-16-13-29(11-10-17-4-7-20(12-22(16)17)32-15-24(30)31)14-21-8-9-23(33-21)18-2-5-19(6-3-18)25(26,27)28;1-16-14-28(12-11-17-5-8-20(29-2)13-22(16)17)15-21-9-10-23(30-21)18-3-6-19(7-4-18)24(25,26)27;1-15-13-27(11-10-16-4-7-19(28)12-21(15)16)14-20-8-9-22(29-20)17-2-5-18(6-3-17)23(24,25)26;1-9-8-13-6-5-10-3-4-11(14-2)7-12(9)10;1-2-7-4(6)3-5;;/h4-11,14,18H,3,12-13,15-17H2,1-2H3;2-9,12,16H,10-11,13-15H2,1H3,(H,30,31);3-10,13,16H,11-12,14-15H2,1-2H3;2-9,12,15,28H,10-11,13-14H2,1H3;3-4,7,9,13H,5-6,8H2,1-2H3;2-3H2,1H3;;1H2/q;;;;;;+1;/p-1
• InChIKey: BJSSTOYZXIZRKI-UHFFFAOYSA-M
• XLogP: 25.22
• TPSA: 202.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2226.41
LogP ≤ 5	25.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-bromoacetate;ethyl 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide?

The IUPAC name of sodium;ethyl 2-bromoacetate;ethyl 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide (CID 157370789) is sodium;ethyl 2-bromoacetate;ethyl 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide.

What is the SMILES notation for sodium;ethyl 2-bromoacetate;ethyl 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide?

The canonical SMILES for sodium;ethyl 2-bromoacetate;ethyl 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide is CC1CN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)s2)CCc2ccc(O)cc21.CC1CN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)s2)CCc2ccc(OCC(=O)O)cc21.CCOC(=O)CBr.CCOC(=O)COc1ccc2c(c1)C(C)CN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.COc1ccc2c(c1)C(C)CN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.COc1ccc2c(c1)C(C)CNCC2.[Na+].[OH-].

What is the InChIKey of sodium;ethyl 2-bromoacetate;ethyl 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide?

The InChIKey is BJSSTOYZXIZRKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28F3NO3S.C25H24F3NO3S.C24H24F3NOS.C23H22F3NOS.C12H17NO.C4H7BrO2.Na.H2O/c1-3-33-26(32)17-34-22-9-6-19-12-13-31(15-18(2)24(19)14-22)16-23-10-11-25(35-23)20-4-7-21(8-5-20)27(28,29)30;1-16-13-29(11-10-17-4-7-20(12-22(16)17)32-15-24(30)31)14-21-8-9-23(33-21)18-2-5-19(6-3-18)25(26,27)28;1-16-14-28(12-11-17-5-8-20(29-2)13-22(16)17)15-21-9-10-23(30-21)18-3-6-19(7-4-18)24(25,26)27;1-15-13-27(11-10-16-4-7-19(28)12-21(15)16)14-20-8-9-22(29-20)17-2-5-18(6-3-17)23(24,25)26;1-9-8-13-6-5-10-3-4-11(14-2)7-12(9)10;1-2-7-4(6)3-5;;/h4-11,14,18H,3,12-13,15-17H2,1-2H3;2-9,12,16H,10-11,13-15H2,1H3,(H,30,31);3-10,13,16H,11-12,14-15H2,1-2H3;2-9,12,15,28H,10-11,13-14H2,1H3;3-4,7,9,13H,5-6,8H2,1-2H3;2-3H2,1H3;;1H2/q;;;;;;+1;/p-1.

What are the key properties of sodium;ethyl 2-bromoacetate;ethyl 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide?

sodium;ethyl 2-bromoacetate;ethyl 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide has a molecular weight of 2226.41 g/mol, XLogP of 25.22, 23 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethyl 2-bromoacetate;ethyl 2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide is sourced from PubChem (CID 157370789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).