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

C15H12N2O4S — CID 138512801

IUPAC4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESNc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1
InChIInChI=1S/C15H12N2O4S/c16-9-3-1-8(2-4-9)7-17-10-5-6-22-13(10)11(15(20)21)12(18)14(17)19/h1-6,18H,7,16H2,(H,20,21)
InChIKeyBFXNOJPOOQIUIS-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.10
Rot. Bonds3

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

4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512801) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512801
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESNc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1
InChIInChI=1S/C15H12N2O4S/c16-9-3-1-8(2-4-9)7-17-10-5-6-22-13(10)11(15(20)21)12(18)14(17)19/h1-6,18H,7,16H2,(H,20,21)
InChIKeyBFXNOJPOOQIUIS-UHFFFAOYSA-N
XLogP2.10
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

US11584755, Example 11
CID 138512732
US11584755, Example 43
CID 138512789
US11584755, Example 68
CID 138512809
US11584755, Example 5
CID 138506041
US11584755, Example 7
CID 138506052
US11584755, Example 6
CID 138506078
US11584755, Example 1
CID 138512657
US11584755, Example 2
CID 138512728
US11584755, Example 16
CID 138512741
US11584755, Example 65
CID 138512765
US11584755, Example 67
CID 138512768
US11584755, Example 76
CID 138512769

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512801) is 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is Nc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1.
What is the InChIKey of 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is BFXNOJPOOQIUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c16-9-3-1-8(2-4-9)7-17-10-5-6-22-13(10)11(15(20)21)12(18)14(17)19/h1-6,18H,7,16H2,(H,20,21).
What are the key properties of 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 316.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).