lithium;2-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methanol;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methanol;hydroxide;hydrochloride

C114H131BCl2F4LiN5O21S3 — CID 167606442

About lithium;2-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methanol;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methanol;hydroxide;hydrochloride

lithium;2-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methanol;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methanol;hydroxide;hydrochloride (PubChem CID 167606442) has the molecular formula C114H131BCl2F4LiN5O21S3 and a molecular weight of 2168.17 g/mol. Its IUPAC name is lithium;2-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methanol;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methanol;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;2-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methanol;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methanol;hydroxide;hydrochloride
• PubChem CID: 167606442
• Molecular Formula: C114H131BCl2F4LiN5O21S3
• Molecular Weight: 2168.17 g/mol
• Exact Mass: 2165.81
• IUPAC Name: lithium;2-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methanol;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methanol;hydroxide;hydrochloride
• SMILES: CC(C)(C)[S@@](=O)CCc1nccc(-c2cc(CO)cc3ccoc23)c1F.CC(C)(C)[S@@](=O)CCc1nccc(Cl)c1F.CC1(C)OB(c2cc(CO)cc3ccoc23)OC1(C)C.CCOC(=O)Cc1ccc(C)cc1O.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CC[S@](=O)C(C)(C)C)c2F)c2occc2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1.Cl.[Li+].[OH-]
• InChI: InChI=1S/C31H34FNO5S.C26H25FN2O4.C20H22FNO3S.C15H19BO4.C11H15ClFNOS.C11H14O3.ClH.Li.H2O/c1-6-36-28(34)18-22-8-7-20(2)15-27(22)38-19-21-16-23-10-13-37-30(23)25(17-21)24-9-12-33-26(29(24)32)11-14-39(35)31(3,4)5;1-3-31-24(30)13-18-5-4-16(2)10-23(18)33-15-17-11-19-7-9-32-26(19)21(12-17)20-6-8-29-22(14-28)25(20)27;1-20(2,3)26(24)9-6-17-18(21)15(4-7-22-17)16-11-13(12-23)10-14-5-8-25-19(14)16;1-14(2)15(3,4)20-16(19-14)12-8-10(9-17)7-11-5-6-18-13(11)12;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;1-3-14-11(13)7-9-5-4-8(2)6-10(9)12;;;/h7-10,12-13,15-17H,6,11,14,18-19H2,1-5H3;4-12H,3,13-15,28H2,1-2H3;4-5,7-8,10-11,23H,6,9,12H2,1-3H3;5-8,17H,9H2,1-4H3;4,6H,5,7H2,1-3H3;4-6,12H,3,7H2,1-2H3;1H;;1H2/q;;;;;;;+1;/p-1/t39-;;26-;;16-;;;;/m0.0.0..../s1
• InChIKey: VBEFKPARDUUDMM-KJIHNONHSA-M
• XLogP: 20.26
• TPSA: 387.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2168.17
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	4
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 lithium;2-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methanol;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methanol;hydroxide;hydrochloride?

The IUPAC name of lithium;2-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methanol;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methanol;hydroxide;hydrochloride (CID 167606442) is lithium;2-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methanol;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methanol;hydroxide;hydrochloride.

What is the SMILES notation for lithium;2-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methanol;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methanol;hydroxide;hydrochloride?

The canonical SMILES for lithium;2-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methanol;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methanol;hydroxide;hydrochloride is CC(C)(C)[S@@](=O)CCc1nccc(-c2cc(CO)cc3ccoc23)c1F.CC(C)(C)[S@@](=O)CCc1nccc(Cl)c1F.CC1(C)OB(c2cc(CO)cc3ccoc23)OC1(C)C.CCOC(=O)Cc1ccc(C)cc1O.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CC[S@](=O)C(C)(C)C)c2F)c2occc2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1.Cl.[Li+].[OH-].

What is the InChIKey of lithium;2-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methanol;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methanol;hydroxide;hydrochloride?

The InChIKey is VBEFKPARDUUDMM-KJIHNONHSA-M. The full InChI is InChI=1S/C31H34FNO5S.C26H25FN2O4.C20H22FNO3S.C15H19BO4.C11H15ClFNOS.C11H14O3.ClH.Li.H2O/c1-6-36-28(34)18-22-8-7-20(2)15-27(22)38-19-21-16-23-10-13-37-30(23)25(17-21)24-9-12-33-26(29(24)32)11-14-39(35)31(3,4)5;1-3-31-24(30)13-18-5-4-16(2)10-23(18)33-15-17-11-19-7-9-32-26(19)21(12-17)20-6-8-29-22(14-28)25(20)27;1-20(2,3)26(24)9-6-17-18(21)15(4-7-22-17)16-11-13(12-23)10-14-5-8-25-19(14)16;1-14(2)15(3,4)20-16(19-14)12-8-10(9-17)7-11-5-6-18-13(11)12;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;1-3-14-11(13)7-9-5-4-8(2)6-10(9)12;;;/h7-10,12-13,15-17H,6,11,14,18-19H2,1-5H3;4-12H,3,13-15,28H2,1-2H3;4-5,7-8,10-11,23H,6,9,12H2,1-3H3;5-8,17H,9H2,1-4H3;4,6H,5,7H2,1-3H3;4-6,12H,3,7H2,1-2H3;1H;;1H2/q;;;;;;;+1;/p-1/t39-;;26-;;16-;;;;/m0.0.0..../s1.

What are the key properties of lithium;2-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methanol;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methanol;hydroxide;hydrochloride?

lithium;2-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methanol;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methanol;hydroxide;hydrochloride has a molecular weight of 2168.17 g/mol, XLogP of 20.26, 31 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methanol;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methanol;hydroxide;hydrochloride is sourced from PubChem (CID 167606442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).