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

C21H15F2NO4S — CID 53047153

IUPAC7-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)sc3c2NC(=O)CC3c2cc(F)ccc2F)cc1
InChIInChI=1S/C21H15F2NO4S/c1-28-12-5-2-10(3-6-12)17-18-19(29-20(17)21(26)27)14(9-16(25)24-18)13-8-11(22)4-7-15(13)23/h2-8,14H,9H2,1H3,(H,24,25)(H,26,27)
InChIKeyTXQUELJWAKYYGE-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.87
Rot. Bonds4

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

7-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53047153) has the molecular formula C21H15F2NO4S and a molecular weight of 415.42 g/mol. Its IUPAC name is 7-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID53047153
Molecular FormulaC21H15F2NO4S
Molecular Weight415.42 g/mol
Exact Mass415.07
IUPAC Name7-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)sc3c2NC(=O)CC3c2cc(F)ccc2F)cc1
InChIInChI=1S/C21H15F2NO4S/c1-28-12-5-2-10(3-6-12)17-18-19(29-20(17)21(26)27)14(9-16(25)24-18)13-8-11(22)4-7-15(13)23/h2-8,14H,9H2,1H3,(H,24,25)(H,26,27)
InChIKeyTXQUELJWAKYYGE-UHFFFAOYSA-N
XLogP4.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53047153) is 7-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-(2,5-difluorophenyl)-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)CC3c2cc(F)ccc2F)cc1.
What is the InChIKey of 7-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is TXQUELJWAKYYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO4S/c1-28-12-5-2-10(3-6-12)17-18-19(29-20(17)21(26)27)14(9-16(25)24-18)13-8-11(22)4-7-15(13)23/h2-8,14H,9H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 7-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
7-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 415.42 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53047153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).