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

C23H21NO5S — CID 95061090

IUPAC(7S)-7-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(OC)c([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(C)cc2)c1
InChIInChI=1S/C23H21NO5S/c1-12-4-6-13(7-5-12)19-20-21(30-22(19)23(26)27)16(11-18(25)24-20)15-10-14(28-2)8-9-17(15)29-3/h4-10,16H,11H2,1-3H3,(H,24,25)(H,26,27)/t16-/m0/s1
InChIKeyITQQDPUVJMTYOZ-INIZCTEOSA-N
MW423.49 g/mol
LogP4.91
Rot. Bonds5

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

(7S)-7-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061090) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is (7S)-7-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID95061090
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name(7S)-7-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(OC)c([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(C)cc2)c1
InChIInChI=1S/C23H21NO5S/c1-12-4-6-13(7-5-12)19-20-21(30-22(19)23(26)27)16(11-18(25)24-20)15-10-14(28-2)8-9-17(15)29-3/h4-10,16H,11H2,1-3H3,(H,24,25)(H,26,27)/t16-/m0/s1
InChIKeyITQQDPUVJMTYOZ-INIZCTEOSA-N
XLogP4.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-3-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060949
(7S)-3-(4-methylphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061022
(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
7-(2,5-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047254
3-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53046996
(7S)-5-oxo-3-phenyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 26413817
7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53046912
3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 16764681
(7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061184
(7R)-7-(2,5-dimethylphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060989
7-(3-ethoxy-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047039
(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 (7S)-7-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of (7S)-7-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061090) is (7S)-7-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for (7S)-7-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for (7S)-7-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1ccc(OC)c([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(C)cc2)c1.
What is the InChIKey of (7S)-7-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is ITQQDPUVJMTYOZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-12-4-6-13(7-5-12)19-20-21(30-22(19)23(26)27)16(11-18(25)24-20)15-10-14(28-2)8-9-17(15)29-3/h4-10,16H,11H2,1-3H3,(H,24,25)(H,26,27)/t16-/m0/s1.
What are the key properties of (7S)-7-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
(7S)-7-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 423.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).