dimethyl 2-[2,2,7-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C27H25NO5S3 — CID 3117938

IUPACdimethyl 2-[2,2,7-trimethyl-1-(2-phenylacetyl)-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)Cc3ccccc3)c3cc(C)ccc32)S1
InChIInChI=1S/C27H25NO5S3/c1-15-11-12-17-18(13-15)28(19(29)14-16-9-7-6-8-10-16)27(2,3)23(34)20(17)26-35-21(24(30)32-4)22(36-26)25(31)33-5/h6-13H,14H2,1-5H3
InChIKeyLEOHXCXWEZKLJX-UHFFFAOYSA-N
MW539.70 g/mol
LogP5.44
Rot. Bonds4

About dimethyl 2-[2,2,7-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2,2,7-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 3117938) has the molecular formula C27H25NO5S3 and a molecular weight of 539.70 g/mol. Its IUPAC name is dimethyl 2-[2,2,7-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2,2,7-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID3117938
Molecular FormulaC27H25NO5S3
Molecular Weight539.70 g/mol
Exact Mass539.09
IUPAC Namedimethyl 2-[2,2,7-trimethyl-1-(2-phenylacetyl)-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)Cc3ccccc3)c3cc(C)ccc32)S1
InChIInChI=1S/C27H25NO5S3/c1-15-11-12-17-18(13-15)28(19(29)14-16-9-7-6-8-10-16)27(2,3)23(34)20(17)26-35-21(24(30)32-4)22(36-26)25(31)33-5/h6-13H,14H2,1-5H3
InChIKeyLEOHXCXWEZKLJX-UHFFFAOYSA-N
XLogP5.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 55.44
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-[2,2,7-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2,2,7-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 3117938) is dimethyl 2-[2,2,7-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2,2,7-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2,2,7-trimethyl-1-(2-phenylacetyl)-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)Cc3ccccc3)c3cc(C)ccc32)S1.
What is the InChIKey of dimethyl 2-[2,2,7-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is LEOHXCXWEZKLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5S3/c1-15-11-12-17-18(13-15)28(19(29)14-16-9-7-6-8-10-16)27(2,3)23(34)20(17)26-35-21(24(30)32-4)22(36-26)25(31)33-5/h6-13H,14H2,1-5H3.
What are the key properties of dimethyl 2-[2,2,7-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2,2,7-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 539.70 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2,2,7-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 3117938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).