diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate

C25H29NO6S3 — CID 2862624

IUPACdiethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)CC)c3ccc(OCC)cc32)S1
InChIInChI=1S/C25H29NO6S3/c1-7-17(27)26-16-12-11-14(30-8-2)13-15(16)18(21(33)25(26,5)6)24-34-19(22(28)31-9-3)20(35-24)23(29)32-10-4/h11-13H,7-10H2,1-6H3
InChIKeyHAFBQZAADKKLSJ-UHFFFAOYSA-N
MW535.71 g/mol
LogP5.48
Rot. Bonds7

About diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate

diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2862624) has the molecular formula C25H29NO6S3 and a molecular weight of 535.71 g/mol. Its IUPAC name is diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID2862624
Molecular FormulaC25H29NO6S3
Molecular Weight535.71 g/mol
Exact Mass535.12
IUPAC Namediethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)CC)c3ccc(OCC)cc32)S1
InChIInChI=1S/C25H29NO6S3/c1-7-17(27)26-16-12-11-14(30-8-2)13-15(16)18(21(33)25(26,5)6)24-34-19(22(28)31-9-3)20(35-24)23(29)32-10-4/h11-13H,7-10H2,1-6H3
InChIKeyHAFBQZAADKKLSJ-UHFFFAOYSA-N
XLogP5.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

ethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 3363015
ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
CID 6152770
dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3114375
ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate
CID 997413
diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3897266
ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
CID 3114360
dimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2840842
dimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3116597
diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 5234750
ethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 4918345
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
1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one
CID 3134414

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 2862624) is diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)CC)c3ccc(OCC)cc32)S1.
What is the InChIKey of diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is HAFBQZAADKKLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6S3/c1-7-17(27)26-16-12-11-14(30-8-2)13-15(16)18(21(33)25(26,5)6)24-34-19(22(28)31-9-3)20(35-24)23(29)32-10-4/h11-13H,7-10H2,1-6H3.
What are the key properties of diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 535.71 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2862624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).