ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate

C26H22F3NO4S3 — CID 2066890

IUPACethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(=O)C(F)(F)F)c3ccc(OC)cc32)S1
InChIInChI=1S/C26H22F3NO4S3/c1-5-34-22(31)20-19(14-9-7-6-8-10-14)36-23(37-20)18-16-13-15(33-4)11-12-17(16)30(24(32)26(27,28)29)25(2,3)21(18)35/h6-13H,5H2,1-4H3/b23-18-
InChIKeyTYRBLGYEXODETF-NKFKGCMQSA-N
MW565.66 g/mol
LogP6.83
Rot. Bonds4

About ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate

ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate (PubChem CID 2066890) has the molecular formula C26H22F3NO4S3 and a molecular weight of 565.66 g/mol. Its IUPAC name is ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
PubChem CID2066890
Molecular FormulaC26H22F3NO4S3
Molecular Weight565.66 g/mol
Exact Mass565.07
IUPAC Nameethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(=O)C(F)(F)F)c3ccc(OC)cc32)S1
InChIInChI=1S/C26H22F3NO4S3/c1-5-34-22(31)20-19(14-9-7-6-8-10-14)36-23(37-20)18-16-13-15(33-4)11-12-17(16)30(24(32)26(27,28)29)25(2,3)21(18)35/h6-13H,5H2,1-4H3/b23-18-
InChIKeyTYRBLGYEXODETF-NKFKGCMQSA-N
XLogP6.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate?
The IUPAC name of ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate (CID 2066890) is ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate.
What is the SMILES notation for ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate?
The canonical SMILES for ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate is CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(=O)C(F)(F)F)c3ccc(OC)cc32)S1.
What is the InChIKey of ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate?
The InChIKey is TYRBLGYEXODETF-NKFKGCMQSA-N. The full InChI is InChI=1S/C26H22F3NO4S3/c1-5-34-22(31)20-19(14-9-7-6-8-10-14)36-23(37-20)18-16-13-15(33-4)11-12-17(16)30(24(32)26(27,28)29)25(2,3)21(18)35/h6-13H,5H2,1-4H3/b23-18-.
What are the key properties of ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate?
ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate has a molecular weight of 565.66 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 2066890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).