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

C46H40N8O10S2 — CID 165008816

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

6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 165008816) has the molecular formula C46H40N8O10S2 and a molecular weight of 929.01 g/mol. Its IUPAC name is 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
• PubChem CID: 165008816
• Molecular Formula: C46H40N8O10S2
• Molecular Weight: 929.01 g/mol
• Exact Mass: 928.23
• IUPAC Name: 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
• SMILES: CCCCOc1c(C(=O)O)c2sccc2n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c1=O.COc1cc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)ccc1C#N
• InChI: InChI=1S/C25H24N4O5S.C21H16N4O5S/c1-3-4-8-34-22-21(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;1-30-16-6-12(2-3-14(16)7-22)9-24-10-13(8-23-24)11-25-15-4-5-31-19(15)17(21(28)29)18(26)20(25)27/h5-7,9-10,12,14H,3-4,8,13,15H2,1-2H3,(H,31,32);2-6,8,10,26H,9,11H2,1H3,(H,28,29)
• InChIKey: JJMYBHRPVQEAHL-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 249.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.01
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 165008816) is 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

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

The canonical SMILES for 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is CCCCOc1c(C(=O)O)c2sccc2n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c1=O.COc1cc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)ccc1C#N.

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

The InChIKey is JJMYBHRPVQEAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S.C21H16N4O5S/c1-3-4-8-34-22-21(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;1-30-16-6-12(2-3-14(16)7-22)9-24-10-13(8-23-24)11-25-15-4-5-31-19(15)17(21(28)29)18(26)20(25)27/h5-7,9-10,12,14H,3-4,8,13,15H2,1-2H3,(H,31,32);2-6,8,10,26H,9,11H2,1H3,(H,28,29).

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

6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 929.01 g/mol, XLogP of 6.75, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 165008816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).