(4S)-4-(2,6-difluorophenyl)-3-methyl-N-(2-methylphenyl)-6-oxo-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide

C22H18F2N2O2S — CID 39342665

About (4S)-4-(2,6-difluorophenyl)-3-methyl-N-(2-methylphenyl)-6-oxo-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide

(4S)-4-(2,6-difluorophenyl)-3-methyl-N-(2-methylphenyl)-6-oxo-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 39342665) has the molecular formula C22H18F2N2O2S and a molecular weight of 412.46 g/mol. Its IUPAC name is (4S)-4-(2,6-difluorophenyl)-3-methyl-N-(2-methylphenyl)-6-oxo-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(2,6-difluorophenyl)-3-methyl-N-(2-methylphenyl)-6-oxo-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 39342665
• Molecular Formula: C22H18F2N2O2S
• Molecular Weight: 412.46 g/mol
• Exact Mass: 412.11
• IUPAC Name: (4S)-4-(2,6-difluorophenyl)-3-methyl-N-(2-methylphenyl)-6-oxo-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccccc1NC(=O)c1sc2c(c1C)[C@H](c1c(F)cccc1F)CC(=O)N2
• InChI: InChI=1S/C22H18F2N2O2S/c1-11-6-3-4-9-16(11)25-21(28)20-12(2)18-13(10-17(27)26-22(18)29-20)19-14(23)7-5-8-15(19)24/h3-9,13H,10H2,1-2H3,(H,25,28)(H,26,27)/t13-/m1/s1
• InChIKey: OPTMCNSTRSJYKL-CYBMUJFWSA-N
• XLogP: 5.37
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.46
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,6-difluorophenyl)-3-methyl-N-(2-methylphenyl)-6-oxo-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of (4S)-4-(2,6-difluorophenyl)-3-methyl-N-(2-methylphenyl)-6-oxo-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide (CID 39342665) is (4S)-4-(2,6-difluorophenyl)-3-methyl-N-(2-methylphenyl)-6-oxo-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for (4S)-4-(2,6-difluorophenyl)-3-methyl-N-(2-methylphenyl)-6-oxo-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for (4S)-4-(2,6-difluorophenyl)-3-methyl-N-(2-methylphenyl)-6-oxo-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide is Cc1ccccc1NC(=O)c1sc2c(c1C)[C@H](c1c(F)cccc1F)CC(=O)N2.

What is the InChIKey of (4S)-4-(2,6-difluorophenyl)-3-methyl-N-(2-methylphenyl)-6-oxo-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is OPTMCNSTRSJYKL-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H18F2N2O2S/c1-11-6-3-4-9-16(11)25-21(28)20-12(2)18-13(10-17(27)26-22(18)29-20)19-14(23)7-5-8-15(19)24/h3-9,13H,10H2,1-2H3,(H,25,28)(H,26,27)/t13-/m1/s1.

What are the key properties of (4S)-4-(2,6-difluorophenyl)-3-methyl-N-(2-methylphenyl)-6-oxo-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide?

(4S)-4-(2,6-difluorophenyl)-3-methyl-N-(2-methylphenyl)-6-oxo-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 412.46 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(2,6-difluorophenyl)-3-methyl-N-(2-methylphenyl)-6-oxo-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 39342665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).