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

C23H21NO6S — CID 26413817

IUPAC(7S)-5-oxo-3-phenyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1cc(OC)c([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cc1OC
InChIInChI=1S/C23H21NO6S/c1-28-15-11-17(30-3)16(29-2)9-13(15)14-10-18(25)24-20-19(12-7-5-4-6-8-12)22(23(26)27)31-21(14)20/h4-9,11,14H,10H2,1-3H3,(H,24,25)(H,26,27)/t14-/m0/s1
InChIKeyYLRDKENUKIELRD-AWEZNQCLSA-N
MW439.49 g/mol
LogP4.61
Rot. Bonds6

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

(7S)-5-oxo-3-phenyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 26413817) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is (7S)-5-oxo-3-phenyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-5-oxo-3-phenyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID26413817
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Name(7S)-5-oxo-3-phenyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1cc(OC)c([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cc1OC
InChIInChI=1S/C23H21NO6S/c1-28-15-11-17(30-3)16(29-2)9-13(15)14-10-18(25)24-20-19(12-7-5-4-6-8-12)22(23(26)27)31-21(14)20/h4-9,11,14H,10H2,1-3H3,(H,24,25)(H,26,27)/t14-/m0/s1
InChIKeyYLRDKENUKIELRD-AWEZNQCLSA-N
XLogP4.61
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53046912
(7R)-7-(2,3-dimethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 26413825
3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 16764681
(7S)-7-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061090
(7R)-7-(2-methylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060770
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
(7R)-7-(3-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 26413809
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

Frequently Asked Questions

What is the IUPAC name of (7S)-5-oxo-3-phenyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of (7S)-5-oxo-3-phenyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 26413817) is (7S)-5-oxo-3-phenyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for (7S)-5-oxo-3-phenyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for (7S)-5-oxo-3-phenyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1cc(OC)c([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cc1OC.
What is the InChIKey of (7S)-5-oxo-3-phenyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is YLRDKENUKIELRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21NO6S/c1-28-15-11-17(30-3)16(29-2)9-13(15)14-10-18(25)24-20-19(12-7-5-4-6-8-12)22(23(26)27)31-21(14)20/h4-9,11,14H,10H2,1-3H3,(H,24,25)(H,26,27)/t14-/m0/s1.
What are the key properties of (7S)-5-oxo-3-phenyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
(7S)-5-oxo-3-phenyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 439.49 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-oxo-3-phenyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 26413817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).