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

C21H16BrNO4S — CID 53047158

IUPAC7-(3-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)sc3c2NC(=O)CC3c2cccc(Br)c2)cc1
InChIInChI=1S/C21H16BrNO4S/c1-27-14-7-5-11(6-8-14)17-18-19(28-20(17)21(25)26)15(10-16(24)23-18)12-3-2-4-13(22)9-12/h2-9,15H,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyDHQAEBRDGIHBSP-UHFFFAOYSA-N
MW458.33 g/mol
LogP5.36
Rot. Bonds4

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

7-(3-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53047158) has the molecular formula C21H16BrNO4S and a molecular weight of 458.33 g/mol. Its IUPAC name is 7-(3-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID53047158
Molecular FormulaC21H16BrNO4S
Molecular Weight458.33 g/mol
Exact Mass457.00
IUPAC Name7-(3-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)sc3c2NC(=O)CC3c2cccc(Br)c2)cc1
InChIInChI=1S/C21H16BrNO4S/c1-27-14-7-5-11(6-8-14)17-18-19(28-20(17)21(25)26)15(10-16(24)23-18)12-3-2-4-13(22)9-12/h2-9,15H,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyDHQAEBRDGIHBSP-UHFFFAOYSA-N
XLogP5.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.33
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-(3-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53047158) is 7-(3-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-(3-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-(3-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)CC3c2cccc(Br)c2)cc1.
What is the InChIKey of 7-(3-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is DHQAEBRDGIHBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO4S/c1-27-14-7-5-11(6-8-14)17-18-19(28-20(17)21(25)26)15(10-16(24)23-18)12-3-2-4-13(22)9-12/h2-9,15H,10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 7-(3-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
7-(3-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 458.33 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53047158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).