sodium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;methyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride

C108H102Cl6F7N6NaO18S7 — CID 158777546

IUPACsodium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;methyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
SMILESCC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2cc(Cl)sc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(=O)(=O)C(F)(F)F)c2cc(Cl)sc2c1.COC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2cc(Cl)sc2c1.Cl.NCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3sc(Cl)cc23)c1F.[Na+].[OH-]
InChIInChI=1S/C30H31ClFNO4S2.C24H20ClFN2O3S.C23H18ClFN2O3S.C20H16ClF3O6S2.C11H15ClFNOS.ClH.Na.H2O/c1-5-36-28(34)16-20-8-6-7-9-25(20)37-18-19-14-22(23-17-27(31)38-26(23)15-19)21-10-12-33-24(29(21)32)11-13-39(35)30(2,3)4;1-30-23(29)10-15-4-2-3-5-20(15)31-13-14-8-17(18-11-22(25)32-21(18)9-14)16-6-7-28-19(12-27)24(16)26;24-21-10-17-16(15-5-6-27-18(11-26)23(15)25)7-13(8-20(17)31-21)12-30-19-4-2-1-3-14(19)9-22(28)29;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;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;;;/h6-10,12,14-15,17H,5,11,13,16,18H2,1-4H3;2-9,11H,10,12-13,27H2,1H3;1-8,10H,9,11-12,26H2,(H,28,29);3-8,10H,2,9,11H2,1H3;4,6H,5,7H2,1-3H3;1H;;1H2/q;;;;;;+1;/p-1/t39-;;;;16-;;;/m1...1.../s1
InChIKeyDDAOEWHNVJCFPL-BRZDPBTMSA-M
MW2365.19 g/mol
LogP24.14
Rot. Bonds35

About sodium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;methyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride

sodium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;methyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride (PubChem CID 158777546) has the molecular formula C108H102Cl6F7N6NaO18S7 and a molecular weight of 2365.19 g/mol. Its IUPAC name is sodium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;methyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;methyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
PubChem CID158777546
Molecular FormulaC108H102Cl6F7N6NaO18S7
Molecular Weight2365.19 g/mol
Exact Mass2360.32
IUPAC Namesodium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;methyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
SMILESCC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2cc(Cl)sc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(=O)(=O)C(F)(F)F)c2cc(Cl)sc2c1.COC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2cc(Cl)sc2c1.Cl.NCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3sc(Cl)cc23)c1F.[Na+].[OH-]
InChIInChI=1S/C30H31ClFNO4S2.C24H20ClFN2O3S.C23H18ClFN2O3S.C20H16ClF3O6S2.C11H15ClFNOS.ClH.Na.H2O/c1-5-36-28(34)16-20-8-6-7-9-25(20)37-18-19-14-22(23-17-27(31)38-26(23)15-19)21-10-12-33-24(29(21)32)11-13-39(35)30(2,3)4;1-30-23(29)10-15-4-2-3-5-20(15)31-13-14-8-17(18-11-22(25)32-21(18)9-14)16-6-7-28-19(12-27)24(16)26;24-21-10-17-16(15-5-6-27-18(11-26)23(15)25)7-13(8-20(17)31-21)12-30-19-4-2-1-3-14(19)9-22(28)29;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;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;;;/h6-10,12,14-15,17H,5,11,13,16,18H2,1-4H3;2-9,11H,10,12-13,27H2,1H3;1-8,10H,9,11-12,26H2,(H,28,29);3-8,10H,2,9,11H2,1H3;4,6H,5,7H2,1-3H3;1H;;1H2/q;;;;;;+1;/p-1/t39-;;;;16-;;;/m1...1.../s1
InChIKeyDDAOEWHNVJCFPL-BRZDPBTMSA-M
XLogP24.14
TPSA364.23 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds35
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002365.19
LogP ≤ 524.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze sodium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;methyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;methyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride?
The IUPAC name of sodium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;methyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride (CID 158777546) is sodium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;methyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride.
What is the SMILES notation for sodium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;methyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride?
The canonical SMILES for sodium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;methyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride is CC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2cc(Cl)sc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(=O)(=O)C(F)(F)F)c2cc(Cl)sc2c1.COC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2cc(Cl)sc2c1.Cl.NCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3sc(Cl)cc23)c1F.[Na+].[OH-].
What is the InChIKey of sodium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;methyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride?
The InChIKey is DDAOEWHNVJCFPL-BRZDPBTMSA-M. The full InChI is InChI=1S/C30H31ClFNO4S2.C24H20ClFN2O3S.C23H18ClFN2O3S.C20H16ClF3O6S2.C11H15ClFNOS.ClH.Na.H2O/c1-5-36-28(34)16-20-8-6-7-9-25(20)37-18-19-14-22(23-17-27(31)38-26(23)15-19)21-10-12-33-24(29(21)32)11-13-39(35)30(2,3)4;1-30-23(29)10-15-4-2-3-5-20(15)31-13-14-8-17(18-11-22(25)32-21(18)9-14)16-6-7-28-19(12-27)24(16)26;24-21-10-17-16(15-5-6-27-18(11-26)23(15)25)7-13(8-20(17)31-21)12-30-19-4-2-1-3-14(19)9-22(28)29;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;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;;;/h6-10,12,14-15,17H,5,11,13,16,18H2,1-4H3;2-9,11H,10,12-13,27H2,1H3;1-8,10H,9,11-12,26H2,(H,28,29);3-8,10H,2,9,11H2,1H3;4,6H,5,7H2,1-3H3;1H;;1H2/q;;;;;;+1;/p-1/t39-;;;;16-;;;/m1...1.../s1.
What are the key properties of sodium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;methyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride?
sodium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;methyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride has a molecular weight of 2365.19 g/mol, XLogP of 24.14, 35 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzothiophen-6-yl]methoxy]phenyl]acetate;methyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 158777546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).