dimethyl 2-[2,2,6,7-tetramethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C28H27NO5S3 — CID 4201456

IUPACdimethyl 2-[2,2,6,7-tetramethyl-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)c(C)cc32)S1
InChIInChI=1S/C28H27NO5S3/c1-15-12-18-19(13-16(15)2)29(20(30)14-17-10-8-7-9-11-17)28(3,4)24(35)21(18)27-36-22(25(31)33-5)23(37-27)26(32)34-6/h7-13H,14H2,1-6H3
InChIKeyAYTQBEHZGXRHJH-UHFFFAOYSA-N
MW553.73 g/mol
LogP5.75
Rot. Bonds4

About dimethyl 2-[2,2,6,7-tetramethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2,2,6,7-tetramethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 4201456) has the molecular formula C28H27NO5S3 and a molecular weight of 553.73 g/mol. Its IUPAC name is dimethyl 2-[2,2,6,7-tetramethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2,2,6,7-tetramethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID4201456
Molecular FormulaC28H27NO5S3
Molecular Weight553.73 g/mol
Exact Mass553.11
IUPAC Namedimethyl 2-[2,2,6,7-tetramethyl-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)c(C)cc32)S1
InChIInChI=1S/C28H27NO5S3/c1-15-12-18-19(13-16(15)2)29(20(30)14-17-10-8-7-9-11-17)28(3,4)24(35)21(18)27-36-22(25(31)33-5)23(37-27)26(32)34-6/h7-13H,14H2,1-6H3
InChIKeyAYTQBEHZGXRHJH-UHFFFAOYSA-N
XLogP5.75
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 55.75
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-[2,2,6,7-tetramethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2,2,6,7-tetramethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 4201456) is dimethyl 2-[2,2,6,7-tetramethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2,2,6,7-tetramethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2,2,6,7-tetramethyl-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)c(C)cc32)S1.
What is the InChIKey of dimethyl 2-[2,2,6,7-tetramethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is AYTQBEHZGXRHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5S3/c1-15-12-18-19(13-16(15)2)29(20(30)14-17-10-8-7-9-11-17)28(3,4)24(35)21(18)27-36-22(25(31)33-5)23(37-27)26(32)34-6/h7-13H,14H2,1-6H3.
What are the key properties of dimethyl 2-[2,2,6,7-tetramethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2,2,6,7-tetramethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 553.73 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2,2,6,7-tetramethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 4201456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).