sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-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;methane;hydroxide;hydrochloride

C115H124BCl2F4N6NaO17S6 — CID 157482870

About sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-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;methane;hydroxide;hydrochloride

sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-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;methane;hydroxide;hydrochloride (PubChem CID 157482870) has the molecular formula C115H124BCl2F4N6NaO17S6 and a molecular weight of 2235.38 g/mol. Its IUPAC name is sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-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;methane;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-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;methane;hydroxide;hydrochloride
• PubChem CID: 157482870
• Molecular Formula: C115H124BCl2F4N6NaO17S6
• Molecular Weight: 2235.38 g/mol
• Exact Mass: 2232.67
• IUPAC Name: sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-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;methane;hydroxide;hydrochloride
• SMILES: C.CC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2sccc2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2sccc2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2sccc2c1.Cl.NCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccsc23)c1F.[Na+].[OH-]
• InChI: InChI=1S/C30H32FNO4S2.C25H29BO5S.C25H23FN2O3S.C23H19FN2O3S.C11H15ClFNOS.CH4.ClH.Na.H2O/c1-5-35-27(33)18-21-8-6-7-9-26(21)36-19-20-16-22-11-14-37-29(22)24(17-20)23-10-13-32-25(28(23)31)12-15-38(34)30(2,3)4;1-6-28-22(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;1-2-30-23(29)13-17-5-3-4-6-22(17)31-15-16-11-18-8-10-32-25(18)20(12-16)19-7-9-28-21(14-27)24(19)26;24-22-17(5-7-26-19(22)12-25)18-10-14(9-16-6-8-30-23(16)18)13-29-20-4-2-1-3-15(20)11-21(27)28;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;;;;/h6-11,13-14,16-17H,5,12,15,18-19H2,1-4H3;7-14H,6,15-16H2,1-5H3;3-12H,2,13-15,27H2,1H3;1-10H,11-13,25H2,(H,27,28);4,6H,5,7H2,1-3H3;1H4;1H;;1H2/q;;;;;;;+1;/p-1/t38-;;;;16-;;;;/m1...1..../s1
• InChIKey: OQADCALLSPPHLX-JQMWIYBHSA-M
• XLogP: 22.62
• TPSA: 339.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2235.38
LogP ≤ 5	22.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-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;methane;hydroxide;hydrochloride?

The IUPAC name of sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-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;methane;hydroxide;hydrochloride (CID 157482870) is sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-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;methane;hydroxide;hydrochloride.

What is the SMILES notation for sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-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;methane;hydroxide;hydrochloride?

The canonical SMILES for sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-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;methane;hydroxide;hydrochloride is C.CC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2sccc2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2sccc2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2sccc2c1.Cl.NCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccsc23)c1F.[Na+].[OH-].

What is the InChIKey of sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-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;methane;hydroxide;hydrochloride?

The InChIKey is OQADCALLSPPHLX-JQMWIYBHSA-M. The full InChI is InChI=1S/C30H32FNO4S2.C25H29BO5S.C25H23FN2O3S.C23H19FN2O3S.C11H15ClFNOS.CH4.ClH.Na.H2O/c1-5-35-27(33)18-21-8-6-7-9-26(21)36-19-20-16-22-11-14-37-29(22)24(17-20)23-10-13-32-25(28(23)31)12-15-38(34)30(2,3)4;1-6-28-22(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;1-2-30-23(29)13-17-5-3-4-6-22(17)31-15-16-11-18-8-10-32-25(18)20(12-16)19-7-9-28-21(14-27)24(19)26;24-22-17(5-7-26-19(22)12-25)18-10-14(9-16-6-8-30-23(16)18)13-29-20-4-2-1-3-15(20)11-21(27)28;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;;;;/h6-11,13-14,16-17H,5,12,15,18-19H2,1-4H3;7-14H,6,15-16H2,1-5H3;3-12H,2,13-15,27H2,1H3;1-10H,11-13,25H2,(H,27,28);4,6H,5,7H2,1-3H3;1H4;1H;;1H2/q;;;;;;;+1;/p-1/t38-;;;;16-;;;;/m1...1..../s1.

What are the key properties of sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-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;methane;hydroxide;hydrochloride?

sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-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;methane;hydroxide;hydrochloride has a molecular weight of 2235.38 g/mol, XLogP of 22.62, 35 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-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;methane;hydroxide;hydrochloride is sourced from PubChem (CID 157482870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).