N-(4-chlorophenyl)-2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide

C22H22ClN3O2S — CID 983937

About N-(4-chlorophenyl)-2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide

N-(4-chlorophenyl)-2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide (PubChem CID 983937) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide
• PubChem CID: 983937
• Molecular Formula: C22H22ClN3O2S
• Molecular Weight: 427.96 g/mol
• Exact Mass: 427.11
• IUPAC Name: N-(4-chlorophenyl)-2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide
• SMILES: CCc1c(C#N)c(SCC(=O)Nc2ccc(Cl)cc2)nc2c1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C22H22ClN3O2S/c1-4-15-16(11-24)21(26-17-9-22(2,3)10-18(27)20(15)17)29-12-19(28)25-14-7-5-13(23)6-8-14/h5-8H,4,9-10,12H2,1-3H3,(H,25,28)
• InChIKey: HDHYRWMNZXYKEI-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.96
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide (CID 983937) is N-(4-chlorophenyl)-2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide is CCc1c(C#N)c(SCC(=O)Nc2ccc(Cl)cc2)nc2c1C(=O)CC(C)(C)C2.

What is the InChIKey of N-(4-chlorophenyl)-2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide?

The InChIKey is HDHYRWMNZXYKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-4-15-16(11-24)21(26-17-9-22(2,3)10-18(27)20(15)17)29-12-19(28)25-14-7-5-13(23)6-8-14/h5-8H,4,9-10,12H2,1-3H3,(H,25,28).

What are the key properties of N-(4-chlorophenyl)-2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide?

N-(4-chlorophenyl)-2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide has a molecular weight of 427.96 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 983937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).