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

C22H18ClNO6S — CID 52898233

IUPAC(7S)-3-(4-chlorophenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)cc(OC)c1O
InChIInChI=1S/C22H18ClNO6S/c1-29-14-7-11(8-15(30-2)19(14)26)13-9-16(25)24-18-17(10-3-5-12(23)6-4-10)21(22(27)28)31-20(13)18/h3-8,13,26H,9H2,1-2H3,(H,24,25)(H,27,28)/t13-/m0/s1
InChIKeyDYSQIXGIFSYLFH-ZDUSSCGKSA-N
MW459.91 g/mol
LogP4.96
Rot. Bonds5

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

(7S)-3-(4-chlorophenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 52898233) has the molecular formula C22H18ClNO6S and a molecular weight of 459.91 g/mol. Its IUPAC name is (7S)-3-(4-chlorophenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-3-(4-chlorophenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID52898233
Molecular FormulaC22H18ClNO6S
Molecular Weight459.91 g/mol
Exact Mass459.05
IUPAC Name(7S)-3-(4-chlorophenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)cc(OC)c1O
InChIInChI=1S/C22H18ClNO6S/c1-29-14-7-11(8-15(30-2)19(14)26)13-9-16(25)24-18-17(10-3-5-12(23)6-4-10)21(22(27)28)31-20(13)18/h3-8,13,26H,9H2,1-2H3,(H,24,25)(H,27,28)/t13-/m0/s1
InChIKeyDYSQIXGIFSYLFH-ZDUSSCGKSA-N
XLogP4.96
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7S)-3-(4-chlorophenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid with MolForge

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Related Compounds

3-(4-chlorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53046980
(7R)-7-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061283
(7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060942
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-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060949
3-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53046971
(7S)-3-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060872
7-(4-chlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 16764684
7-(3-ethoxy-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047039
7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047215
(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
(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

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(4-chlorophenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of (7S)-3-(4-chlorophenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 52898233) is (7S)-3-(4-chlorophenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for (7S)-3-(4-chlorophenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for (7S)-3-(4-chlorophenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)cc(OC)c1O.
What is the InChIKey of (7S)-3-(4-chlorophenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is DYSQIXGIFSYLFH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18ClNO6S/c1-29-14-7-11(8-15(30-2)19(14)26)13-9-16(25)24-18-17(10-3-5-12(23)6-4-10)21(22(27)28)31-20(13)18/h3-8,13,26H,9H2,1-2H3,(H,24,25)(H,27,28)/t13-/m0/s1.
What are the key properties of (7S)-3-(4-chlorophenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
(7S)-3-(4-chlorophenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 459.91 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(4-chlorophenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 52898233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).