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

C29H26N2O4S — CID 166558446

IUPACethyl (2E)-2-[(4aS)-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate
SMILESCCOC(=O)/C=C1\[C@@H]2C=Cc3ccccc3N2C(c2ccccc2)=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H26N2O4S/c1-3-35-29(32)19-27-26-18-15-23-11-7-8-12-25(23)31(26)28(22-9-5-4-6-10-22)20-30(27)36(33,34)24-16-13-21(2)14-17-24/h4-20,26H,3H2,1-2H3/b27-19+/t26-/m0/s1
InChIKeyXADYXAUPDWUMFX-GUKAZZPRSA-N
MW498.60 g/mol
LogP5.35
Rot. Bonds5

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

ethyl (2E)-2-[(4aS)-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate (PubChem CID 166558446) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is ethyl (2E)-2-[(4aS)-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4aS)-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate
PubChem CID166558446
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Nameethyl (2E)-2-[(4aS)-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate
SMILESCCOC(=O)/C=C1\[C@@H]2C=Cc3ccccc3N2C(c2ccccc2)=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H26N2O4S/c1-3-35-29(32)19-27-26-18-15-23-11-7-8-12-25(23)31(26)28(22-9-5-4-6-10-22)20-30(27)36(33,34)24-16-13-21(2)14-17-24/h4-20,26H,3H2,1-2H3/b27-19+/t26-/m0/s1
InChIKeyXADYXAUPDWUMFX-GUKAZZPRSA-N
XLogP5.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-[9-methyl-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate
CID 166558451
ethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-1-[4-(trifluoromethyl)phenyl]-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate
CID 166558441
1-(4-methylphenyl)sulfonyl-2-phenyl-2H-quinoline
CID 10618601
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
CID 102098728
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
CID 11079549
2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 10685557
ethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate
CID 139051300
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CID 102220944
2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one
CID 132538300
ethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
CID 101269457
ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
CID 11222989
ethyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 19849647

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4aS)-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(4aS)-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate (CID 166558446) is ethyl (2E)-2-[(4aS)-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(4aS)-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(4aS)-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate is CCOC(=O)/C=C1\[C@@H]2C=Cc3ccccc3N2C(c2ccccc2)=CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2E)-2-[(4aS)-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate?
The InChIKey is XADYXAUPDWUMFX-GUKAZZPRSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-3-35-29(32)19-27-26-18-15-23-11-7-8-12-25(23)31(26)28(22-9-5-4-6-10-22)20-30(27)36(33,34)24-16-13-21(2)14-17-24/h4-20,26H,3H2,1-2H3/b27-19+/t26-/m0/s1.
What are the key properties of ethyl (2E)-2-[(4aS)-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate?
ethyl (2E)-2-[(4aS)-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate has a molecular weight of 498.60 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4aS)-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate is sourced from PubChem (CID 166558446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).