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

C20H13BrFNO3S — CID 42647425

IUPAC7-(5-bromo-2-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2cc(Br)ccc2F)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIInChI=1S/C20H13BrFNO3S/c21-11-6-7-14(22)12(8-11)13-9-15(24)23-17-16(10-4-2-1-3-5-10)19(20(25)26)27-18(13)17/h1-8,13H,9H2,(H,23,24)(H,25,26)
InChIKeyIBHSGVMCGIXWOB-UHFFFAOYSA-N
MW446.30 g/mol
LogP5.49
Rot. Bonds3

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

7-(5-bromo-2-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 42647425) has the molecular formula C20H13BrFNO3S and a molecular weight of 446.30 g/mol. Its IUPAC name is 7-(5-bromo-2-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-(5-bromo-2-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID42647425
Molecular FormulaC20H13BrFNO3S
Molecular Weight446.30 g/mol
Exact Mass444.98
IUPAC Name7-(5-bromo-2-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2cc(Br)ccc2F)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIInChI=1S/C20H13BrFNO3S/c21-11-6-7-14(22)12(8-11)13-9-15(24)23-17-16(10-4-2-1-3-5-10)19(20(25)26)27-18(13)17/h1-8,13H,9H2,(H,23,24)(H,25,26)
InChIKeyIBHSGVMCGIXWOB-UHFFFAOYSA-N
XLogP5.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.30
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-Oxo-3-phenyl-7-(thiophen-2-yl)-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16766770
5-Oxo-3,7-diphenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16765633
7-(4-Hydroxyphenyl)-5-oxo-3-phenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16765698
7-(3-Hydroxyphenyl)-5-oxo-3-phenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16765699
3-(4-Fluorophenyl)-5-oxo-7-(thiophen-3-yl)-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16765721
5-Oxo-3-phenyl-7-(thiophen-3-yl)-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16766075
5-Oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 42647427
7-(4-Chlorophenyl)-3-(4-fluorophenyl)-5-oxo-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16764684
6-fluoro-2,5'-dioxo-3'-phenyl-5',6'-dihydro-4'H-spiro[indoline-3,7'-thieno[3,2-b]pyridine]-2'-carboxylic acid
CID 42653429
7-(3-Fluorophenyl)-3-(4-methylphenyl)-5-oxo-4H,5H,6H,7H-thieno[3,2-B]pyridine-2-carboxylic acid
CID 53047058
5-Oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 42647426
7-(2,4-Difluorophenyl)-5-oxo-3-phenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 42647437

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-(5-bromo-2-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 42647425) is 7-(5-bromo-2-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-(5-bromo-2-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-(5-bromo-2-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is O=C1CC(c2cc(Br)ccc2F)c2sc(C(=O)O)c(-c3ccccc3)c2N1.
What is the InChIKey of 7-(5-bromo-2-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is IBHSGVMCGIXWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFNO3S/c21-11-6-7-14(22)12(8-11)13-9-15(24)23-17-16(10-4-2-1-3-5-10)19(20(25)26)27-18(13)17/h1-8,13H,9H2,(H,23,24)(H,25,26).
What are the key properties of 7-(5-bromo-2-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
7-(5-bromo-2-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 446.30 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-2-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 42647425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).