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

C20H14BrNO3S — CID 53046933

IUPAC7-(4-bromophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2ccc(Br)cc2)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIInChI=1S/C20H14BrNO3S/c21-13-8-6-11(7-9-13)14-10-15(23)22-17-16(12-4-2-1-3-5-12)19(20(24)25)26-18(14)17/h1-9,14H,10H2,(H,22,23)(H,24,25)
InChIKeyKDIGRTPGJBDXTK-UHFFFAOYSA-N
MW428.31 g/mol
LogP5.35
Rot. Bonds3

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

7-(4-bromophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53046933) has the molecular formula C20H14BrNO3S and a molecular weight of 428.31 g/mol. Its IUPAC name is 7-(4-bromophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-(4-bromophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID53046933
Molecular FormulaC20H14BrNO3S
Molecular Weight428.31 g/mol
Exact Mass426.99
IUPAC Name7-(4-bromophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2ccc(Br)cc2)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIInChI=1S/C20H14BrNO3S/c21-13-8-6-11(7-9-13)14-10-15(23)22-17-16(12-4-2-1-3-5-12)19(20(24)25)26-18(14)17/h1-9,14H,10H2,(H,22,23)(H,24,25)
InChIKeyKDIGRTPGJBDXTK-UHFFFAOYSA-N
XLogP5.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.31
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-(4-bromophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53046933) is 7-(4-bromophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-(4-bromophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-(4-bromophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is O=C1CC(c2ccc(Br)cc2)c2sc(C(=O)O)c(-c3ccccc3)c2N1.
What is the InChIKey of 7-(4-bromophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is KDIGRTPGJBDXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO3S/c21-13-8-6-11(7-9-13)14-10-15(23)22-17-16(12-4-2-1-3-5-12)19(20(24)25)26-18(14)17/h1-9,14H,10H2,(H,22,23)(H,24,25).
What are the key properties of 7-(4-bromophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
7-(4-bromophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 428.31 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53046933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).