7-(4-bromophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

C21H16BrNO3S — CID 53047060

IUPAC7-(4-bromophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)sc3c2NC(=O)CC3c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H16BrNO3S/c1-11-2-4-13(5-3-11)17-18-19(27-20(17)21(25)26)15(10-16(24)23-18)12-6-8-14(22)9-7-12/h2-9,15H,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyLQXHMZHXTSKZPF-UHFFFAOYSA-N
MW442.33 g/mol
LogP5.66
Rot. Bonds3

About 7-(4-bromophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

7-(4-bromophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53047060) has the molecular formula C21H16BrNO3S and a molecular weight of 442.33 g/mol. Its IUPAC name is 7-(4-bromophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-(4-bromophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID53047060
Molecular FormulaC21H16BrNO3S
Molecular Weight442.33 g/mol
Exact Mass441.00
IUPAC Name7-(4-bromophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)sc3c2NC(=O)CC3c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H16BrNO3S/c1-11-2-4-13(5-3-11)17-18-19(27-20(17)21(25)26)15(10-16(24)23-18)12-6-8-14(22)9-7-12/h2-9,15H,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyLQXHMZHXTSKZPF-UHFFFAOYSA-N
XLogP5.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-(4-bromophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53047060) is 7-(4-bromophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-(4-bromophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-(4-bromophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is Cc1ccc(-c2c(C(=O)O)sc3c2NC(=O)CC3c2ccc(Br)cc2)cc1.
What is the InChIKey of 7-(4-bromophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is LQXHMZHXTSKZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO3S/c1-11-2-4-13(5-3-11)17-18-19(27-20(17)21(25)26)15(10-16(24)23-18)12-6-8-14(22)9-7-12/h2-9,15H,10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 7-(4-bromophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
7-(4-bromophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 442.33 g/mol, XLogP of 5.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53047060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).