4-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

C17H15NO6S — CID 138512797

IUPAC4-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1OC
InChIInChI=1S/C17H15NO6S/c1-23-11-4-3-9(7-12(11)24-2)8-18-10-5-6-25-15(10)13(17(21)22)14(19)16(18)20/h3-7,19H,8H2,1-2H3,(H,21,22)
InChIKeyTUTCNQPXKKORGM-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.53
Rot. Bonds5

About 4-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

4-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512797) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512797
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1OC
InChIInChI=1S/C17H15NO6S/c1-23-11-4-3-9(7-12(11)24-2)8-18-10-5-6-25-15(10)13(17(21)22)14(19)16(18)20/h3-7,19H,8H2,1-2H3,(H,21,22)
InChIKeyTUTCNQPXKKORGM-UHFFFAOYSA-N
XLogP2.53
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512797) is 4-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is COc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is TUTCNQPXKKORGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6S/c1-23-11-4-3-9(7-12(11)24-2)8-18-10-5-6-25-15(10)13(17(21)22)14(19)16(18)20/h3-7,19H,8H2,1-2H3,(H,21,22).
What are the key properties of 4-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
4-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 361.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).