ethyl (2E)-2-[9-methyl-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate

C30H28N2O4S — CID 166558451

About ethyl (2E)-2-[9-methyl-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate

ethyl (2E)-2-[9-methyl-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate (PubChem CID 166558451) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is ethyl (2E)-2-[9-methyl-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[9-methyl-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate
• PubChem CID: 166558451
• Molecular Formula: C30H28N2O4S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.18
• IUPAC Name: ethyl (2E)-2-[9-methyl-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate
• SMILES: CCOC(=O)/C=C1\C2C=Cc3ccc(C)cc3N2C(c2ccccc2)=CN1S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H28N2O4S/c1-4-36-30(33)19-28-26-17-14-24-13-10-22(3)18-27(24)32(26)29(23-8-6-5-7-9-23)20-31(28)37(34,35)25-15-11-21(2)12-16-25/h5-20,26H,4H2,1-3H3/b28-19+
• InChIKey: HLJMBMNKFVXZRU-TURZUDJPSA-N
• XLogP: 5.66
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[9-methyl-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate?

The IUPAC name of ethyl (2E)-2-[9-methyl-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate (CID 166558451) is ethyl (2E)-2-[9-methyl-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate.

What is the SMILES notation for ethyl (2E)-2-[9-methyl-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate?

The canonical SMILES for ethyl (2E)-2-[9-methyl-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate is CCOC(=O)/C=C1\C2C=Cc3ccc(C)cc3N2C(c2ccccc2)=CN1S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of ethyl (2E)-2-[9-methyl-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate?

The InChIKey is HLJMBMNKFVXZRU-TURZUDJPSA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-4-36-30(33)19-28-26-17-14-24-13-10-22(3)18-27(24)32(26)29(23-8-6-5-7-9-23)20-31(28)37(34,35)25-15-11-21(2)12-16-25/h5-20,26H,4H2,1-3H3/b28-19+.

What are the key properties of ethyl (2E)-2-[9-methyl-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate?

ethyl (2E)-2-[9-methyl-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate has a molecular weight of 512.63 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[9-methyl-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate is sourced from PubChem (CID 166558451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).