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

C21H17NO3S — CID 95060770

IUPAC(7R)-7-(2-methylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCc1ccccc1[C@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccccc1
InChIInChI=1S/C21H17NO3S/c1-12-7-5-6-10-14(12)15-11-16(23)22-18-17(13-8-3-2-4-9-13)20(21(24)25)26-19(15)18/h2-10,15H,11H2,1H3,(H,22,23)(H,24,25)/t15-/m1/s1
InChIKeyXAFQSEXILSHAHF-OAHLLOKOSA-N
MW363.44 g/mol
LogP4.90
Rot. Bonds3

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

(7R)-7-(2-methylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95060770) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is (7R)-7-(2-methylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(7R)-7-(2-methylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID95060770
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name(7R)-7-(2-methylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCc1ccccc1[C@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccccc1
InChIInChI=1S/C21H17NO3S/c1-12-7-5-6-10-14(12)15-11-16(23)22-18-17(13-8-3-2-4-9-13)20(21(24)25)26-19(15)18/h2-10,15H,11H2,1H3,(H,22,23)(H,24,25)/t15-/m1/s1
InChIKeyXAFQSEXILSHAHF-OAHLLOKOSA-N
XLogP4.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (7R)-7-(2-methylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid with MolForge

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Related Compounds

3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53046951
(7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061184
(7S)-7-(2,5-dimethylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060778
7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53046912
(7R)-5-oxo-3,7-diphenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 26414172
(7R)-7-(2,5-dimethylphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060989
(7R)-7-(2,3-dimethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 26413825
(7R)-7-(2-fluorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 26413759
(7S)-5-oxo-3-phenyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 26413817
3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 16764681
(7R)-7-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061105
7-(2,4-difluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 42647437

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(2-methylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of (7R)-7-(2-methylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95060770) is (7R)-7-(2-methylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for (7R)-7-(2-methylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for (7R)-7-(2-methylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is Cc1ccccc1[C@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccccc1.
What is the InChIKey of (7R)-7-(2-methylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is XAFQSEXILSHAHF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-12-7-5-6-10-14(12)15-11-16(23)22-18-17(13-8-3-2-4-9-13)20(21(24)25)26-19(15)18/h2-10,15H,11H2,1H3,(H,22,23)(H,24,25)/t15-/m1/s1.
What are the key properties of (7R)-7-(2-methylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
(7R)-7-(2-methylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 363.44 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(2-methylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95060770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).