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

C22H19NO4S — CID 95061184

IUPAC(7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@H]3c2ccccc2C)cc1
InChIInChI=1S/C22H19NO4S/c1-12-5-3-4-6-15(12)16-11-17(24)23-19-18(21(22(25)26)28-20(16)19)13-7-9-14(27-2)10-8-13/h3-10,16H,11H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyBLXIEYWJAOCJRW-INIZCTEOSA-N
MW393.46 g/mol
LogP4.90
Rot. Bonds4

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

(7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061184) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is (7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID95061184
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name(7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@H]3c2ccccc2C)cc1
InChIInChI=1S/C22H19NO4S/c1-12-5-3-4-6-15(12)16-11-17(24)23-19-18(21(22(25)26)28-20(16)19)13-7-9-14(27-2)10-8-13/h3-10,16H,11H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyBLXIEYWJAOCJRW-INIZCTEOSA-N
XLogP4.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53046951
(7S)-7-(2-ethoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061198
7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53046912
(7R)-3-(4-methoxyphenyl)-5-oxo-7-(2-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061295
(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
3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 16764681
(7R)-3-(4-methoxyphenyl)-7-(3-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061187
(7S)-7-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061090
(7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061258
7-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047159
(7S)-7-(2,5-dimethylphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060778

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of (7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061184) is (7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for (7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for (7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@H]3c2ccccc2C)cc1.
What is the InChIKey of (7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is BLXIEYWJAOCJRW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-12-5-3-4-6-15(12)16-11-17(24)23-19-18(21(22(25)26)28-20(16)19)13-7-9-14(27-2)10-8-13/h3-10,16H,11H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
(7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 393.46 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).