sodium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide

C112H126B3ClF3N6NaO22S5 — CID 161267993

About sodium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide

sodium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide (PubChem CID 161267993) has the molecular formula C112H126B3ClF3N6NaO22S5 and a molecular weight of 2216.47 g/mol. Its IUPAC name is sodium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide.

Molecular Properties

• Compound Name: sodium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide
• PubChem CID: 161267993
• Molecular Formula: C112H126B3ClF3N6NaO22S5
• Molecular Weight: 2216.47 g/mol
• Exact Mass: 2214.73
• IUPAC Name: sodium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide
• SMILES: C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2sccc2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2sccc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(=O)(=O)C(F)(F)F)c2sccc2c1.NCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3ccsc23)ccn1.NCc1cc(Cl)ccn1.[Na+].[OH-]
• InChI: InChI=1S/C25H29BO5S.C25H24N2O3S.C23H20N2O3S.C20H17F3O6S2.C12H24B2O4.C6H7ClN2.CH4.Na.H2O/c1-6-28-22(27)15-18-9-7-8-10-21(18)29-16-17-13-19-11-12-32-23(19)20(14-17)26-30-24(2,3)25(4,5)31-26;1-2-29-24(28)14-19-5-3-4-6-23(19)30-16-17-11-20-8-10-31-25(20)22(12-17)18-7-9-27-21(13-18)15-26;24-13-19-11-16(5-7-25-19)20-10-15(9-18-6-8-29-23(18)20)14-28-21-4-2-1-3-17(21)12-22(26)27;1-2-27-18(24)11-14-5-3-4-6-16(14)28-12-13-9-15-7-8-30-19(15)17(10-13)29-31(25,26)20(21,22)23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;7-5-1-2-9-6(3-5)4-8;;;/h7-14H,6,15-16H2,1-5H3;3-13H,2,14-16,26H2,1H3;1-11H,12-14,24H2,(H,26,27);3-10H,2,11-12H2,1H3;1-8H3;1-3H,4,8H2;1H4;;1H2/q;;;;;;;+1;/p-1
• InChIKey: VDLBIJIGASXKBM-UHFFFAOYSA-M
• XLogP: 20.34
• TPSA: 398.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2216.47
LogP ≤ 5	20.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?

The IUPAC name of sodium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide (CID 161267993) is sodium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide.

What is the SMILES notation for sodium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?

The canonical SMILES for sodium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide is C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2sccc2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2sccc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(=O)(=O)C(F)(F)F)c2sccc2c1.NCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3ccsc23)ccn1.NCc1cc(Cl)ccn1.[Na+].[OH-].

What is the InChIKey of sodium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?

The InChIKey is VDLBIJIGASXKBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29BO5S.C25H24N2O3S.C23H20N2O3S.C20H17F3O6S2.C12H24B2O4.C6H7ClN2.CH4.Na.H2O/c1-6-28-22(27)15-18-9-7-8-10-21(18)29-16-17-13-19-11-12-32-23(19)20(14-17)26-30-24(2,3)25(4,5)31-26;1-2-29-24(28)14-19-5-3-4-6-23(19)30-16-17-11-20-8-10-31-25(20)22(12-17)18-7-9-27-21(13-18)15-26;24-13-19-11-16(5-7-25-19)20-10-15(9-18-6-8-29-23(18)20)14-28-21-4-2-1-3-17(21)12-22(26)27;1-2-27-18(24)11-14-5-3-4-6-16(14)28-12-13-9-15-7-8-30-19(15)17(10-13)29-31(25,26)20(21,22)23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;7-5-1-2-9-6(3-5)4-8;;;/h7-14H,6,15-16H2,1-5H3;3-13H,2,14-16,26H2,1H3;1-11H,12-14,24H2,(H,26,27);3-10H,2,11-12H2,1H3;1-8H3;1-3H,4,8H2;1H4;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of sodium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?

sodium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide has a molecular weight of 2216.47 g/mol, XLogP of 20.34, 32 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1-benzothiophen-5-yl]methoxy]phenyl]acetate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide is sourced from PubChem (CID 161267993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).