2-[[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

C29H30N4O5S — CID 2953317

About 2-[[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

2-[[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 2953317) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-[[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• PubChem CID: 2953317
• Molecular Formula: C29H30N4O5S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.19
• IUPAC Name: 2-[[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• SMILES: COc1ccc(CCNC(=O)CSC2=C(C#N)C(c3cccc([N+](=O)[O-])c3)C3=C(CC(C)(C)CC3=O)N2)cc1
• InChI: InChI=1S/C29H30N4O5S/c1-29(2)14-23-27(24(34)15-29)26(19-5-4-6-20(13-19)33(36)37)22(16-30)28(32-23)39-17-25(35)31-12-11-18-7-9-21(38-3)10-8-18/h4-10,13,26,32H,11-12,14-15,17H2,1-3H3,(H,31,35)
• InChIKey: WXZIIBNNUYRBGF-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 134.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 2953317) is 2-[[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSC2=C(C#N)C(c3cccc([N+](=O)[O-])c3)C3=C(CC(C)(C)CC3=O)N2)cc1.

What is the InChIKey of 2-[[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?

The InChIKey is WXZIIBNNUYRBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-29(2)14-23-27(24(34)15-29)26(19-5-4-6-20(13-19)33(36)37)22(16-30)28(32-23)39-17-25(35)31-12-11-18-7-9-21(38-3)10-8-18/h4-10,13,26,32H,11-12,14-15,17H2,1-3H3,(H,31,35).

What are the key properties of 2-[[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?

2-[[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 546.65 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 2953317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).