sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide

C111H118B3Cl5F3N6NaO22S5 — CID 167598488

About sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;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-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide (PubChem CID 167598488) has the molecular formula C111H118B3Cl5F3N6NaO22S5 and a molecular weight of 2338.20 g/mol. Its IUPAC name is sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;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-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide
• PubChem CID: 167598488
• Molecular Formula: C111H118B3Cl5F3N6NaO22S5
• Molecular Weight: 2338.20 g/mol
• Exact Mass: 2334.55
• IUPAC Name: sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2cc(Cl)sc2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2cc(Cl)sc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(=O)(=O)C(F)(F)F)c2cc(Cl)sc2c1.NCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3sc(Cl)cc23)ccn1.NCc1cc(Cl)ccn1.[Na+].[OH-]
• InChI: InChI=1S/C25H28BClO5S.C25H23ClN2O3S.C23H19ClN2O3S.C20H16ClF3O6S2.C12H24B2O4.C6H7ClN2.Na.H2O/c1-6-29-23(28)13-17-9-7-8-10-20(17)30-15-16-11-19(18-14-22(27)33-21(18)12-16)26-31-24(2,3)25(4,5)32-26;1-2-30-25(29)12-18-5-3-4-6-22(18)31-15-16-9-20(17-7-8-28-19(11-17)14-27)21-13-24(26)32-23(21)10-16;24-22-11-19-18(15-5-6-26-17(9-15)12-25)7-14(8-21(19)30-22)13-29-20-4-2-1-3-16(20)10-23(27)28;1-2-28-19(25)9-13-5-3-4-6-15(13)29-11-12-7-16(30-32(26,27)20(22,23)24)14-10-18(21)31-17(14)8-12;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;;/h7-12,14H,6,13,15H2,1-5H3;3-11,13H,2,12,14-15,27H2,1H3;1-9,11H,10,12-13,25H2,(H,27,28);3-8,10H,2,9,11H2,1H3;1-8H3;1-3H,4,8H2;;1H2/q;;;;;;+1;/p-1
• InChIKey: JKAOZWNWTYQIDX-UHFFFAOYSA-M
• XLogP: 22.32
• TPSA: 398.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2338.20
LogP ≤ 5	22.32
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-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;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-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide (CID 167598488) is sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;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-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;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-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2cc(Cl)sc2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2cc(Cl)sc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(=O)(=O)C(F)(F)F)c2cc(Cl)sc2c1.NCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3sc(Cl)cc23)ccn1.NCc1cc(Cl)ccn1.[Na+].[OH-].

What is the InChIKey of sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;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 JKAOZWNWTYQIDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28BClO5S.C25H23ClN2O3S.C23H19ClN2O3S.C20H16ClF3O6S2.C12H24B2O4.C6H7ClN2.Na.H2O/c1-6-29-23(28)13-17-9-7-8-10-20(17)30-15-16-11-19(18-14-22(27)33-21(18)12-16)26-31-24(2,3)25(4,5)32-26;1-2-30-25(29)12-18-5-3-4-6-22(18)31-15-16-9-20(17-7-8-28-19(11-17)14-27)21-13-24(26)32-23(21)10-16;24-22-11-19-18(15-5-6-26-17(9-15)12-25)7-14(8-21(19)30-22)13-29-20-4-2-1-3-16(20)10-23(27)28;1-2-28-19(25)9-13-5-3-4-6-15(13)29-11-12-7-16(30-32(26,27)20(22,23)24)14-10-18(21)31-17(14)8-12;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;;/h7-12,14H,6,13,15H2,1-5H3;3-11,13H,2,12,14-15,27H2,1H3;1-9,11H,10,12-13,25H2,(H,27,28);3-8,10H,2,9,11H2,1H3;1-8H3;1-3H,4,8H2;;1H2/q;;;;;;+1;/p-1.

What are the key properties of sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;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-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;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 2338.20 g/mol, XLogP of 22.32, 32 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;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 167598488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).