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

C21H15ClFNO4S — CID 53047190

IUPAC7-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)sc3c2NC(=O)CC3c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C21H15ClFNO4S/c1-28-12-5-2-10(3-6-12)17-18-19(29-20(17)21(26)27)14(9-16(25)24-18)13-7-4-11(23)8-15(13)22/h2-8,14H,9H2,1H3,(H,24,25)(H,26,27)
InChIKeyCHBOKQQFHKJACH-UHFFFAOYSA-N
MW431.87 g/mol
LogP5.39
Rot. Bonds4

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

7-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53047190) has the molecular formula C21H15ClFNO4S and a molecular weight of 431.87 g/mol. Its IUPAC name is 7-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID53047190
Molecular FormulaC21H15ClFNO4S
Molecular Weight431.87 g/mol
Exact Mass431.04
IUPAC Name7-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)sc3c2NC(=O)CC3c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C21H15ClFNO4S/c1-28-12-5-2-10(3-6-12)17-18-19(29-20(17)21(26)27)14(9-16(25)24-18)13-7-4-11(23)8-15(13)22/h2-8,14H,9H2,1H3,(H,24,25)(H,26,27)
InChIKeyCHBOKQQFHKJACH-UHFFFAOYSA-N
XLogP5.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.87
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(7S)-7-(2-chloro-4-fluorophenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061504
(7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061258
3-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53046996
(7R)-3-(4-methoxyphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061225
3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 16764681
(7R)-7-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061283
(7R)-3-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060949
7-(2,5-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047254
(7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061184
7-(2,4-difluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 42647437
(7R)-7-(2,4-difluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 26433821
(7R)-3-(4-methoxyphenyl)-7-(3-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061187

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53047190) is 7-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-(2-chloro-4-fluorophenyl)-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)CC3c2ccc(F)cc2Cl)cc1.
What is the InChIKey of 7-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is CHBOKQQFHKJACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO4S/c1-28-12-5-2-10(3-6-12)17-18-19(29-20(17)21(26)27)14(9-16(25)24-18)13-7-4-11(23)8-15(13)22/h2-8,14H,9H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 7-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
7-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 431.87 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53047190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).