dimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C22H23NO5S3 — CID 3125474

IUPACdimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(C)C)c3ccccc32)S1
InChIInChI=1S/C22H23NO5S3/c1-11(2)18(24)23-13-10-8-7-9-12(13)14(17(29)22(23,3)4)21-30-15(19(25)27-5)16(31-21)20(26)28-6/h7-11H,1-6H3
InChIKeyXEEKCSCMCXWVAF-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.54
Rot. Bonds3

About dimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 3125474) has the molecular formula C22H23NO5S3 and a molecular weight of 477.63 g/mol. Its IUPAC name is dimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID3125474
Molecular FormulaC22H23NO5S3
Molecular Weight477.63 g/mol
Exact Mass477.07
IUPAC Namedimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(C)C)c3ccccc32)S1
InChIInChI=1S/C22H23NO5S3/c1-11(2)18(24)23-13-10-8-7-9-12(13)14(17(29)22(23,3)4)21-30-15(19(25)27-5)16(31-21)20(26)28-6/h7-11H,1-6H3
InChIKeyXEEKCSCMCXWVAF-UHFFFAOYSA-N
XLogP4.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 3125474) is dimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(C)C)c3ccccc32)S1.
What is the InChIKey of dimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is XEEKCSCMCXWVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S3/c1-11(2)18(24)23-13-10-8-7-9-12(13)14(17(29)22(23,3)4)21-30-15(19(25)27-5)16(31-21)20(26)28-6/h7-11H,1-6H3.
What are the key properties of dimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 477.63 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 3125474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).