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

C18H17NO6S — CID 138512828

IUPAC6-hydroxy-4-[[4-(2-methoxyethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOCCOc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1
InChIInChI=1S/C18H17NO6S/c1-24-7-8-25-12-4-2-11(3-5-12)10-19-13-6-9-26-16(13)14(18(22)23)15(20)17(19)21/h2-6,9,20H,7-8,10H2,1H3,(H,22,23)
InChIKeyZQRYKBPGCQKNLX-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.54
Rot. Bonds7

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

6-hydroxy-4-[[4-(2-methoxyethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512828) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is 6-hydroxy-4-[[4-(2-methoxyethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-4-[[4-(2-methoxyethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512828
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name6-hydroxy-4-[[4-(2-methoxyethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOCCOc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1
InChIInChI=1S/C18H17NO6S/c1-24-7-8-25-12-4-2-11(3-5-12)10-19-13-6-9-26-16(13)14(18(22)23)15(20)17(19)21/h2-6,9,20H,7-8,10H2,1H3,(H,22,23)
InChIKeyZQRYKBPGCQKNLX-UHFFFAOYSA-N
XLogP2.54
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[[4-(2-methoxyethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-hydroxy-4-[[4-(2-methoxyethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512828) is 6-hydroxy-4-[[4-(2-methoxyethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-hydroxy-4-[[4-(2-methoxyethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-hydroxy-4-[[4-(2-methoxyethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is COCCOc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1.
What is the InChIKey of 6-hydroxy-4-[[4-(2-methoxyethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is ZQRYKBPGCQKNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S/c1-24-7-8-25-12-4-2-11(3-5-12)10-19-13-6-9-26-16(13)14(18(22)23)15(20)17(19)21/h2-6,9,20H,7-8,10H2,1H3,(H,22,23).
What are the key properties of 6-hydroxy-4-[[4-(2-methoxyethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
6-hydroxy-4-[[4-(2-methoxyethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 375.40 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[[4-(2-methoxyethoxy)phenyl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).