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

C17H14N2O5S — CID 138506052

IUPAC4-[(3-acetamidophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCC(=O)Nc1cccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)c1
InChIInChI=1S/C17H14N2O5S/c1-9(20)18-11-4-2-3-10(7-11)8-19-12-5-6-25-15(12)13(17(23)24)14(21)16(19)22/h2-7,21H,8H2,1H3,(H,18,20)(H,23,24)
InChIKeyYSLHZGJSBXFYGZ-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.47
Rot. Bonds4

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

4-[(3-acetamidophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138506052) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 4-[(3-acetamidophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-[(3-acetamidophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138506052
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name4-[(3-acetamidophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCC(=O)Nc1cccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)c1
InChIInChI=1S/C17H14N2O5S/c1-9(20)18-11-4-2-3-10(7-11)8-19-12-5-6-25-15(12)13(17(23)24)14(21)16(19)22/h2-7,21H,8H2,1H3,(H,18,20)(H,23,24)
InChIKeyYSLHZGJSBXFYGZ-UHFFFAOYSA-N
XLogP2.47
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetamidophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 4-[(3-acetamidophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138506052) is 4-[(3-acetamidophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 4-[(3-acetamidophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 4-[(3-acetamidophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is CC(=O)Nc1cccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)c1.
What is the InChIKey of 4-[(3-acetamidophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is YSLHZGJSBXFYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-9(20)18-11-4-2-3-10(7-11)8-19-12-5-6-25-15(12)13(17(23)24)14(21)16(19)22/h2-7,21H,8H2,1H3,(H,18,20)(H,23,24).
What are the key properties of 4-[(3-acetamidophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
4-[(3-acetamidophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 358.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetamidophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138506052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).