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

C24H18N4O4S — CID 138512676

IUPAC5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(OCc2ccccc2)c(=O)n(Cc2cn(-c3ccccc3)nn2)c2ccsc12
InChIInChI=1S/C24H18N4O4S/c29-23-21(32-15-16-7-3-1-4-8-16)20(24(30)31)22-19(11-12-33-22)27(23)13-17-14-28(26-25-17)18-9-5-2-6-10-18/h1-12,14H,13,15H2,(H,30,31)
InChIKeyYDAZZOOKMCTWML-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.97
Rot. Bonds7

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

5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512676) has the molecular formula C24H18N4O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512676
Molecular FormulaC24H18N4O4S
Molecular Weight458.50 g/mol
Exact Mass458.10
IUPAC Name5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(OCc2ccccc2)c(=O)n(Cc2cn(-c3ccccc3)nn2)c2ccsc12
InChIInChI=1S/C24H18N4O4S/c29-23-21(32-15-16-7-3-1-4-8-16)20(24(30)31)22-19(11-12-33-22)27(23)13-17-14-28(26-25-17)18-9-5-2-6-10-18/h1-12,14H,13,15H2,(H,30,31)
InChIKeyYDAZZOOKMCTWML-UHFFFAOYSA-N
XLogP3.97
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid (CID 138512676) is 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid is O=C(O)c1c(OCc2ccccc2)c(=O)n(Cc2cn(-c3ccccc3)nn2)c2ccsc12.
What is the InChIKey of 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is YDAZZOOKMCTWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4S/c29-23-21(32-15-16-7-3-1-4-8-16)20(24(30)31)22-19(11-12-33-22)27(23)13-17-14-28(26-25-17)18-9-5-2-6-10-18/h1-12,14H,13,15H2,(H,30,31).
What are the key properties of 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid?
5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 458.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-6-phenylmethoxy-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).