6-butoxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid;6-hydroxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid

C38H32N8O8S2 — CID 165048823

About 6-butoxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid;6-hydroxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid

6-butoxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid;6-hydroxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 165048823) has the molecular formula C38H32N8O8S2 and a molecular weight of 792.86 g/mol. Its IUPAC name is 6-butoxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid;6-hydroxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-butoxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid;6-hydroxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
• PubChem CID: 165048823
• Molecular Formula: C38H32N8O8S2
• Molecular Weight: 792.86 g/mol
• Exact Mass: 792.18
• IUPAC Name: 6-butoxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid;6-hydroxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
• SMILES: CCCCOc1c(C(=O)O)c2sccc2n(Cc2cn(-c3ccccc3)nn2)c1=O.O=C(O)c1c(O)c(=O)n(Cc2cn(-c3ccccc3)nn2)c2ccsc12
• InChI: InChI=1S/C21H20N4O4S.C17H12N4O4S/c1-2-3-10-29-18-17(21(27)28)19-16(9-11-30-19)24(20(18)26)12-14-13-25(23-22-14)15-7-5-4-6-8-15;22-14-13(17(24)25)15-12(6-7-26-15)20(16(14)23)8-10-9-21(19-18-10)11-4-2-1-3-5-11/h4-9,11,13H,2-3,10,12H2,1H3,(H,27,28);1-7,9,22H,8H2,(H,24,25)
• InChIKey: PILHWXLNDGREFC-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 209.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.86
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-butoxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid;6-hydroxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid (CID 165048823) is 6-butoxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid;6-hydroxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid.

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

The canonical SMILES for 6-butoxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid;6-hydroxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid is CCCCOc1c(C(=O)O)c2sccc2n(Cc2cn(-c3ccccc3)nn2)c1=O.O=C(O)c1c(O)c(=O)n(Cc2cn(-c3ccccc3)nn2)c2ccsc12.

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

The InChIKey is PILHWXLNDGREFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S.C17H12N4O4S/c1-2-3-10-29-18-17(21(27)28)19-16(9-11-30-19)24(20(18)26)12-14-13-25(23-22-14)15-7-5-4-6-8-15;22-14-13(17(24)25)15-12(6-7-26-15)20(16(14)23)8-10-9-21(19-18-10)11-4-2-1-3-5-11/h4-9,11,13H,2-3,10,12H2,1H3,(H,27,28);1-7,9,22H,8H2,(H,24,25).

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

6-butoxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid;6-hydroxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 792.86 g/mol, XLogP of 5.66, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butoxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid;6-hydroxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 165048823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).