2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide

C26H24ClN3O2S — CID 51518785

About 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide

2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide (PubChem CID 51518785) has the molecular formula C26H24ClN3O2S and a molecular weight of 478.02 g/mol. Its IUPAC name is 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
• PubChem CID: 51518785
• Molecular Formula: C26H24ClN3O2S
• Molecular Weight: 478.02 g/mol
• Exact Mass: 477.13
• IUPAC Name: 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
• SMILES: CCc1ccccc1NC(=O)CSC1=C(C#N)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C26H24ClN3O2S/c1-2-16-6-3-4-7-20(16)29-23(32)15-33-26-19(14-28)24(17-10-12-18(27)13-11-17)25-21(30-26)8-5-9-22(25)31/h3-4,6-7,10-13,24,30H,2,5,8-9,15H2,1H3,(H,29,32)/t24-/m1/s1
• InChIKey: MJSDBAUXUSALCC-XMMPIXPASA-N
• XLogP: 5.70
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.02
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?

The IUPAC name of 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide (CID 51518785) is 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide.

What is the SMILES notation for 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?

The canonical SMILES for 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CSC1=C(C#N)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1.

What is the InChIKey of 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?

The InChIKey is MJSDBAUXUSALCC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H24ClN3O2S/c1-2-16-6-3-4-7-20(16)29-23(32)15-33-26-19(14-28)24(17-10-12-18(27)13-11-17)25-21(30-26)8-5-9-22(25)31/h3-4,6-7,10-13,24,30H,2,5,8-9,15H2,1H3,(H,29,32)/t24-/m1/s1.

What are the key properties of 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?

2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide has a molecular weight of 478.02 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 51518785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).