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

C23H18N2O5S — CID 138512728

IUPAC4-[[3-(3-acetamidophenyl)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCC(=O)Nc1cccc(-c2cccc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)c2)c1
InChIInChI=1S/C23H18N2O5S/c1-13(26)24-17-7-3-6-16(11-17)15-5-2-4-14(10-15)12-25-18-8-9-31-21(18)19(23(29)30)20(27)22(25)28/h2-11,27H,12H2,1H3,(H,24,26)(H,29,30)
InChIKeyTXCNCRBZUZCDBS-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.14
Rot. Bonds5

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

4-[[3-(3-acetamidophenyl)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512728) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is 4-[[3-(3-acetamidophenyl)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(3-acetamidophenyl)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512728
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name4-[[3-(3-acetamidophenyl)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCC(=O)Nc1cccc(-c2cccc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)c2)c1
InChIInChI=1S/C23H18N2O5S/c1-13(26)24-17-7-3-6-16(11-17)15-5-2-4-14(10-15)12-25-18-8-9-31-21(18)19(23(29)30)20(27)22(25)28/h2-11,27H,12H2,1H3,(H,24,26)(H,29,30)
InChIKeyTXCNCRBZUZCDBS-UHFFFAOYSA-N
XLogP4.14
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

US11584755, Example 11
CID 138512732
US11584755, Example 43
CID 138512789
US11584755, Example 68
CID 138512809
US11584755, Example 7
CID 138506052
US11584755, Example 6
CID 138506078
US11584755, Example 16
CID 138512741
US11584755, Example 65
CID 138512765
US11584755, Example 67
CID 138512768
US11584755, Example 41
CID 138512792
US11584755, Example 53
CID 138512801
US11584755, Example 40
CID 138512843
US11584755, Example 50
CID 138512849

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-acetamidophenyl)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 4-[[3-(3-acetamidophenyl)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512728) is 4-[[3-(3-acetamidophenyl)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 4-[[3-(3-acetamidophenyl)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 4-[[3-(3-acetamidophenyl)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is CC(=O)Nc1cccc(-c2cccc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)c2)c1.
What is the InChIKey of 4-[[3-(3-acetamidophenyl)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is TXCNCRBZUZCDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-13(26)24-17-7-3-6-16(11-17)15-5-2-4-14(10-15)12-25-18-8-9-31-21(18)19(23(29)30)20(27)22(25)28/h2-11,27H,12H2,1H3,(H,24,26)(H,29,30).
What are the key properties of 4-[[3-(3-acetamidophenyl)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
4-[[3-(3-acetamidophenyl)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 434.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-acetamidophenyl)phenyl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).