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

C30H25F3N2O4S — CID 166558441

IUPACethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-1-[4-(trifluoromethyl)phenyl]-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate
SMILESCCOC(=O)/C=C1\C2C=Cc3ccccc3N2C(c2ccc(C(F)(F)F)cc2)=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H25F3N2O4S/c1-3-39-29(36)18-27-26-17-12-21-6-4-5-7-25(21)35(26)28(22-10-13-23(14-11-22)30(31,32)33)19-34(27)40(37,38)24-15-8-20(2)9-16-24/h4-19,26H,3H2,1-2H3/b27-18+
InChIKeyNLONIPCAFOBNDK-OVVQPSECSA-N
MW566.60 g/mol
LogP6.37
Rot. Bonds5

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

ethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-1-[4-(trifluoromethyl)phenyl]-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate (PubChem CID 166558441) has the molecular formula C30H25F3N2O4S and a molecular weight of 566.60 g/mol. Its IUPAC name is ethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-1-[4-(trifluoromethyl)phenyl]-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-1-[4-(trifluoromethyl)phenyl]-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate
PubChem CID166558441
Molecular FormulaC30H25F3N2O4S
Molecular Weight566.60 g/mol
Exact Mass566.15
IUPAC Nameethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-1-[4-(trifluoromethyl)phenyl]-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate
SMILESCCOC(=O)/C=C1\C2C=Cc3ccccc3N2C(c2ccc(C(F)(F)F)cc2)=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H25F3N2O4S/c1-3-39-29(36)18-27-26-17-12-21-6-4-5-7-25(21)35(26)28(22-10-13-23(14-11-22)30(31,32)33)19-34(27)40(37,38)24-15-8-20(2)9-16-24/h4-19,26H,3H2,1-2H3/b27-18+
InChIKeyNLONIPCAFOBNDK-OVVQPSECSA-N
XLogP6.37
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 56.37
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-[(4aS)-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate
CID 166558446
ethyl (2E)-2-[9-methyl-3-(4-methylphenyl)sulfonyl-1-phenyl-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate
CID 166558451
15-(4-methylphenyl)sulfonyl-11-phenyl-13-[4-(trifluoromethyl)phenyl]-12,15-diazapentacyclo[10.9.0.02,9.03,8.016,21]henicosa-3,5,7,10,13,16,18,20-octaene
CID 177426412
1-(4-methylphenyl)sulfonyl-2-phenyl-2H-quinoline
CID 10618601
ethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate
CID 135065389
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
CID 11079549
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
CID 102098728
2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 10685557
ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
CID 11222989
(1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one
CID 134934633
[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102227962
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-1-[4-(trifluoromethyl)phenyl]-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-1-[4-(trifluoromethyl)phenyl]-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate (CID 166558441) is ethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-1-[4-(trifluoromethyl)phenyl]-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-1-[4-(trifluoromethyl)phenyl]-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-1-[4-(trifluoromethyl)phenyl]-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate is CCOC(=O)/C=C1\C2C=Cc3ccccc3N2C(c2ccc(C(F)(F)F)cc2)=CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-1-[4-(trifluoromethyl)phenyl]-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate?
The InChIKey is NLONIPCAFOBNDK-OVVQPSECSA-N. The full InChI is InChI=1S/C30H25F3N2O4S/c1-3-39-29(36)18-27-26-17-12-21-6-4-5-7-25(21)35(26)28(22-10-13-23(14-11-22)30(31,32)33)19-34(27)40(37,38)24-15-8-20(2)9-16-24/h4-19,26H,3H2,1-2H3/b27-18+.
What are the key properties of ethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-1-[4-(trifluoromethyl)phenyl]-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate?
ethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-1-[4-(trifluoromethyl)phenyl]-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate has a molecular weight of 566.60 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-1-[4-(trifluoromethyl)phenyl]-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate is sourced from PubChem (CID 166558441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).