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

C16H13NO5S — CID 138512661

IUPAC6-hydroxy-4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1
InChIInChI=1S/C16H13NO5S/c1-22-10-4-2-9(3-5-10)8-17-11-6-7-23-14(11)12(16(20)21)13(18)15(17)19/h2-7,18H,8H2,1H3,(H,20,21)
InChIKeyQTCVJUAOVPWXBG-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.52
Rot. Bonds4

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

6-hydroxy-4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512661) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is 6-hydroxy-4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512661
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name6-hydroxy-4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1
InChIInChI=1S/C16H13NO5S/c1-22-10-4-2-9(3-5-10)8-17-11-6-7-23-14(11)12(16(20)21)13(18)15(17)19/h2-7,18H,8H2,1H3,(H,20,21)
InChIKeyQTCVJUAOVPWXBG-UHFFFAOYSA-N
XLogP2.52
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-hydroxy-4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512661) is 6-hydroxy-4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-hydroxy-4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-hydroxy-4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is COc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1.
What is the InChIKey of 6-hydroxy-4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is QTCVJUAOVPWXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-22-10-4-2-9(3-5-10)8-17-11-6-7-23-14(11)12(16(20)21)13(18)15(17)19/h2-7,18H,8H2,1H3,(H,20,21).
What are the key properties of 6-hydroxy-4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
6-hydroxy-4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 331.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).