lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxamide;1-benzothiophene-4-carboxylic acid;bis(ethyl 4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxylate);hydroxide

C62H52LiN5O13S4 — CID 158915385

About lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxamide;1-benzothiophene-4-carboxylic acid;bis(ethyl 4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxylate);hydroxide

lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxamide;1-benzothiophene-4-carboxylic acid;bis(ethyl 4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxylate);hydroxide (PubChem CID 158915385) has the molecular formula C62H52LiN5O13S4 and a molecular weight of 1210.33 g/mol. Its IUPAC name is lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxamide;1-benzothiophene-4-carboxylic acid;bis(ethyl 4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxylate);hydroxide.

Molecular Properties

• Compound Name: lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxamide;1-benzothiophene-4-carboxylic acid;bis(ethyl 4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxylate);hydroxide
• PubChem CID: 158915385
• Molecular Formula: C62H52LiN5O13S4
• Molecular Weight: 1210.33 g/mol
• Exact Mass: 1209.26
• IUPAC Name: lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxamide;1-benzothiophene-4-carboxylic acid;bis(ethyl 4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxylate);hydroxide
• SMILES: CCOC(=O)c1oc(C)nc1-c1cccc2sccc12.CCOC(=O)c1oc(C)nc1-c1cccc2sccc12.Cc1nc(-c2cccc3sccc23)c(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)o1.O=C(O)c1cccc2sccc12.[Li+].[OH-]
• InChI: InChI=1S/C23H19N3O4S.2C15H13NO3S.C9H6O2S.Li.H2O/c1-13-25-19(16-8-5-9-18-15(16)10-11-31-18)21(30-13)23(29)26-17(20(27)22(24)28)12-14-6-3-2-4-7-14;2*1-3-18-15(17)14-13(16-9(2)19-14)11-5-4-6-12-10(11)7-8-20-12;10-9(11)7-2-1-3-8-6(7)4-5-12-8;;/h2-11,17H,12H2,1H3,(H2,24,28)(H,26,29);2*4-8H,3H2,1-2H3;1-5H,(H,10,11);;1H2/q;;;;+1;/p-1
• InChIKey: JHDXXKDDXBRTLE-UHFFFAOYSA-M
• XLogP: 10.77
• TPSA: 287.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.33
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxamide;1-benzothiophene-4-carboxylic acid;bis(ethyl 4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxylate);hydroxide?

The IUPAC name of lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxamide;1-benzothiophene-4-carboxylic acid;bis(ethyl 4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxylate);hydroxide (CID 158915385) is lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxamide;1-benzothiophene-4-carboxylic acid;bis(ethyl 4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxylate);hydroxide.

What is the SMILES notation for lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxamide;1-benzothiophene-4-carboxylic acid;bis(ethyl 4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxylate);hydroxide?

The canonical SMILES for lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxamide;1-benzothiophene-4-carboxylic acid;bis(ethyl 4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxylate);hydroxide is CCOC(=O)c1oc(C)nc1-c1cccc2sccc12.CCOC(=O)c1oc(C)nc1-c1cccc2sccc12.Cc1nc(-c2cccc3sccc23)c(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)o1.O=C(O)c1cccc2sccc12.[Li+].[OH-].

What is the InChIKey of lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxamide;1-benzothiophene-4-carboxylic acid;bis(ethyl 4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxylate);hydroxide?

The InChIKey is JHDXXKDDXBRTLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H19N3O4S.2C15H13NO3S.C9H6O2S.Li.H2O/c1-13-25-19(16-8-5-9-18-15(16)10-11-31-18)21(30-13)23(29)26-17(20(27)22(24)28)12-14-6-3-2-4-7-14;2*1-3-18-15(17)14-13(16-9(2)19-14)11-5-4-6-12-10(11)7-8-20-12;10-9(11)7-2-1-3-8-6(7)4-5-12-8;;/h2-11,17H,12H2,1H3,(H2,24,28)(H,26,29);2*4-8H,3H2,1-2H3;1-5H,(H,10,11);;1H2/q;;;;+1;/p-1.

What are the key properties of lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxamide;1-benzothiophene-4-carboxylic acid;bis(ethyl 4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxylate);hydroxide?

lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxamide;1-benzothiophene-4-carboxylic acid;bis(ethyl 4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxylate);hydroxide has a molecular weight of 1210.33 g/mol, XLogP of 10.77, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxamide;1-benzothiophene-4-carboxylic acid;bis(ethyl 4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxylate);hydroxide is sourced from PubChem (CID 158915385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).