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

C27H27N3O3S — CID 1385067

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

2-[[(4R)-3-cyano-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 1385067) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[[(4R)-3-cyano-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(4R)-3-cyano-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• PubChem CID: 1385067
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: 2-[[(4R)-3-cyano-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• SMILES: CCOc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3cccc(C)c3)NC3=C2C(=O)CCC3)cc1
• InChI: InChI=1S/C27H27N3O3S/c1-3-33-20-12-10-18(11-13-20)25-21(15-28)27(30-22-8-5-9-23(31)26(22)25)34-16-24(32)29-19-7-4-6-17(2)14-19/h4,6-7,10-14,25,30H,3,5,8-9,16H2,1-2H3,(H,29,32)/t25-/m0/s1
• InChIKey: JBBYWSYZZVMFAO-VWLOTQADSA-N
• XLogP: 5.19
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(4R)-3-cyano-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 1385067) is 2-[[(4R)-3-cyano-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[(4R)-3-cyano-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is CCOc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3cccc(C)c3)NC3=C2C(=O)CCC3)cc1.

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

The InChIKey is JBBYWSYZZVMFAO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-3-33-20-12-10-18(11-13-20)25-21(15-28)27(30-22-8-5-9-23(31)26(22)25)34-16-24(32)29-19-7-4-6-17(2)14-19/h4,6-7,10-14,25,30H,3,5,8-9,16H2,1-2H3,(H,29,32)/t25-/m0/s1.

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

2-[[(4R)-3-cyano-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 473.60 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-3-cyano-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 1385067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).