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

C25H21Cl2N3O2S — CID 51518842

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

2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 51518842) has the molecular formula C25H21Cl2N3O2S and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• PubChem CID: 51518842
• Molecular Formula: C25H21Cl2N3O2S
• Molecular Weight: 498.44 g/mol
• Exact Mass: 497.07
• IUPAC Name: 2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CSC2=C(C#N)[C@@H](c3cccc(Cl)c3Cl)C3=C(CCCC3=O)N2)c1
• InChI: InChI=1S/C25H21Cl2N3O2S/c1-14-5-2-6-15(11-14)29-21(32)13-33-25-17(12-28)22(16-7-3-8-18(26)24(16)27)23-19(30-25)9-4-10-20(23)31/h2-3,5-8,11,22,30H,4,9-10,13H2,1H3,(H,29,32)/t22-/m1/s1
• InChIKey: FXWMPFYHBBPIPA-JOCHJYFZSA-N
• XLogP: 6.10
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 51518842) is 2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSC2=C(C#N)[C@@H](c3cccc(Cl)c3Cl)C3=C(CCCC3=O)N2)c1.

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

The InChIKey is FXWMPFYHBBPIPA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2S/c1-14-5-2-6-15(11-14)29-21(32)13-33-25-17(12-28)22(16-7-3-8-18(26)24(16)27)23-19(30-25)9-4-10-20(23)31/h2-3,5-8,11,22,30H,4,9-10,13H2,1H3,(H,29,32)/t22-/m1/s1.

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

2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 498.44 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 51518842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).