lithium;6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate;hydroxide;hydrate

C52H55LiN8O12S2 — CID 164995410

About lithium;6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate;hydroxide;hydrate

lithium;6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate;hydroxide;hydrate (PubChem CID 164995410) has the molecular formula C52H55LiN8O12S2 and a molecular weight of 1055.13 g/mol. Its IUPAC name is lithium;6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate;hydroxide;hydrate
• PubChem CID: 164995410
• Molecular Formula: C52H55LiN8O12S2
• Molecular Weight: 1055.13 g/mol
• Exact Mass: 1054.35
• IUPAC Name: lithium;6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate;hydroxide;hydrate
• SMILES: CCCCOc1c(C(=O)O)c2sccc2n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c1=O.CCCCOc1c(C(=O)OCC)c2sccc2n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c1=O.O.[Li+].[OH-]
• InChI: InChI=1S/C27H28N4O5S.C25H24N4O5S.Li.2H2O/c1-4-6-10-36-24-23(27(33)35-5-2)25-21(9-11-37-25)31(26(24)32)17-19-14-29-30(16-19)15-18-7-8-20(13-28)22(12-18)34-3;1-3-4-8-34-22-21(25(31)32)23-19(7-9-35-23)29(24(22)30)15-17-12-27-28(14-17)13-16-5-6-18(11-26)20(10-16)33-2;;;/h7-9,11-12,14,16H,4-6,10,15,17H2,1-3H3;5-7,9-10,12,14H,3-4,8,13,15H2,1-2H3,(H,31,32);;2*1H2/q;;+1;;/p-1
• InChIKey: LLAHPDVYMDPESY-UHFFFAOYSA-M
• XLogP: 4.71
• TPSA: 289.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.13
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate;hydroxide;hydrate?

The IUPAC name of lithium;6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate;hydroxide;hydrate (CID 164995410) is lithium;6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate;hydroxide;hydrate.

What is the SMILES notation for lithium;6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate;hydroxide;hydrate?

The canonical SMILES for lithium;6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate;hydroxide;hydrate is CCCCOc1c(C(=O)O)c2sccc2n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c1=O.CCCCOc1c(C(=O)OCC)c2sccc2n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c1=O.O.[Li+].[OH-].

What is the InChIKey of lithium;6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate;hydroxide;hydrate?

The InChIKey is LLAHPDVYMDPESY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28N4O5S.C25H24N4O5S.Li.2H2O/c1-4-6-10-36-24-23(27(33)35-5-2)25-21(9-11-37-25)31(26(24)32)17-19-14-29-30(16-19)15-18-7-8-20(13-28)22(12-18)34-3;1-3-4-8-34-22-21(25(31)32)23-19(7-9-35-23)29(24(22)30)15-17-12-27-28(14-17)13-16-5-6-18(11-26)20(10-16)33-2;;;/h7-9,11-12,14,16H,4-6,10,15,17H2,1-3H3;5-7,9-10,12,14H,3-4,8,13,15H2,1-2H3,(H,31,32);;2*1H2/q;;+1;;/p-1.

What are the key properties of lithium;6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate;hydroxide;hydrate?

lithium;6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate;hydroxide;hydrate has a molecular weight of 1055.13 g/mol, XLogP of 4.71, 21 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate;hydroxide;hydrate is sourced from PubChem (CID 164995410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).