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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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).