lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzothiophen-6-yl)methoxy]phenyl]acetate;hydroxide

C115H124BLiN8O22S5 — CID 159792445

About lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzothiophen-6-yl)methoxy]phenyl]acetate;hydroxide

lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzothiophen-6-yl)methoxy]phenyl]acetate;hydroxide (PubChem CID 159792445) has the molecular formula C115H124BLiN8O22S5 and a molecular weight of 2148.38 g/mol. Its IUPAC name is lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzothiophen-6-yl)methoxy]phenyl]acetate;hydroxide.

Molecular Properties

• Compound Name: lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzothiophen-6-yl)methoxy]phenyl]acetate;hydroxide
• PubChem CID: 159792445
• Molecular Formula: C115H124BLiN8O22S5
• Molecular Weight: 2148.38 g/mol
• Exact Mass: 2146.77
• IUPAC Name: lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzothiophen-6-yl)methoxy]phenyl]acetate;hydroxide
• SMILES: CC(C)(C)OC(=O)NCc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2ccsc2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CNC(=O)OC(C)(C)C)c2)c2ccsc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(C)(=O)=O)c2ccsc2c1.NCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3sccc23)ccn1.[Li+].[OH-]
• InChI: InChI=1S/C30H32N2O5S.C25H24N2O3S.C23H20N2O3S.C20H20O6S2.C17H27BN2O4.Li.H2O/c1-5-35-28(33)17-22-8-6-7-9-26(22)36-19-20-14-25(24-11-13-38-27(24)15-20)21-10-12-31-23(16-21)18-32-29(34)37-30(2,3)4;1-2-29-25(28)14-19-5-3-4-6-23(19)30-16-17-11-22(21-8-10-31-24(21)12-17)18-7-9-27-20(13-18)15-26;24-13-18-11-16(5-7-25-18)20-9-15(10-22-19(20)6-8-29-22)14-28-21-4-2-1-3-17(21)12-23(26)27;1-3-24-20(21)12-15-6-4-5-7-17(15)25-13-14-10-18(26-28(2,22)23)16-8-9-27-19(16)11-14;1-15(2,3)22-14(21)20-11-13-10-12(8-9-19-13)18-23-16(4,5)17(6,7)24-18;;/h6-16H,5,17-19H2,1-4H3,(H,32,34);3-13H,2,14-16,26H2,1H3;1-11H,12-14,24H2,(H,26,27);4-11H,3,12-13H2,1-2H3;8-10H,11H2,1-7H3,(H,20,21);;1H2/q;;;;;+1;/p-1
• InChIKey: NISQPPDZWLJYOF-UHFFFAOYSA-M
• XLogP: 19.56
• TPSA: 425.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2148.38
LogP ≤ 5	19.56
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzothiophen-6-yl)methoxy]phenyl]acetate;hydroxide?

The IUPAC name of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzothiophen-6-yl)methoxy]phenyl]acetate;hydroxide (CID 159792445) is lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzothiophen-6-yl)methoxy]phenyl]acetate;hydroxide.

What is the SMILES notation for lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzothiophen-6-yl)methoxy]phenyl]acetate;hydroxide?

The canonical SMILES for lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzothiophen-6-yl)methoxy]phenyl]acetate;hydroxide is CC(C)(C)OC(=O)NCc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2ccsc2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CNC(=O)OC(C)(C)C)c2)c2ccsc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(C)(=O)=O)c2ccsc2c1.NCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3sccc23)ccn1.[Li+].[OH-].

What is the InChIKey of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzothiophen-6-yl)methoxy]phenyl]acetate;hydroxide?

The InChIKey is NISQPPDZWLJYOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H32N2O5S.C25H24N2O3S.C23H20N2O3S.C20H20O6S2.C17H27BN2O4.Li.H2O/c1-5-35-28(33)17-22-8-6-7-9-26(22)36-19-20-14-25(24-11-13-38-27(24)15-20)21-10-12-31-23(16-21)18-32-29(34)37-30(2,3)4;1-2-29-25(28)14-19-5-3-4-6-23(19)30-16-17-11-22(21-8-10-31-24(21)12-17)18-7-9-27-20(13-18)15-26;24-13-18-11-16(5-7-25-18)20-9-15(10-22-19(20)6-8-29-22)14-28-21-4-2-1-3-17(21)12-23(26)27;1-3-24-20(21)12-15-6-4-5-7-17(15)25-13-14-10-18(26-28(2,22)23)16-8-9-27-19(16)11-14;1-15(2,3)22-14(21)20-11-13-10-12(8-9-19-13)18-23-16(4,5)17(6,7)24-18;;/h6-16H,5,17-19H2,1-4H3,(H,32,34);3-13H,2,14-16,26H2,1H3;1-11H,12-14,24H2,(H,26,27);4-11H,3,12-13H2,1-2H3;8-10H,11H2,1-7H3,(H,20,21);;1H2/q;;;;;+1;/p-1.

What are the key properties of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzothiophen-6-yl)methoxy]phenyl]acetate;hydroxide?

lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzothiophen-6-yl)methoxy]phenyl]acetate;hydroxide has a molecular weight of 2148.38 g/mol, XLogP of 19.56, 35 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzothiophen-6-yl)methoxy]phenyl]acetate;hydroxide is sourced from PubChem (CID 159792445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).