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

C28H33NO5S3 — CID 3124486

IUPACdimethyl 2-[1-(3-cyclohexylpropanoyl)-2,2,7-trimethyl-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)CCC3CCCCC3)c3cc(C)ccc32)S1
InChIInChI=1S/C28H33NO5S3/c1-16-11-13-18-19(15-16)29(20(30)14-12-17-9-7-6-8-10-17)28(2,3)24(35)21(18)27-36-22(25(31)33-4)23(37-27)26(32)34-5/h11,13,15,17H,6-10,12,14H2,1-5H3
InChIKeyDQGRGQGDFFVJEW-UHFFFAOYSA-N
MW559.78 g/mol
LogP6.56
Rot. Bonds5

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

dimethyl 2-[1-(3-cyclohexylpropanoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 3124486) has the molecular formula C28H33NO5S3 and a molecular weight of 559.78 g/mol. Its IUPAC name is dimethyl 2-[1-(3-cyclohexylpropanoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[1-(3-cyclohexylpropanoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID3124486
Molecular FormulaC28H33NO5S3
Molecular Weight559.78 g/mol
Exact Mass559.15
IUPAC Namedimethyl 2-[1-(3-cyclohexylpropanoyl)-2,2,7-trimethyl-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)CCC3CCCCC3)c3cc(C)ccc32)S1
InChIInChI=1S/C28H33NO5S3/c1-16-11-13-18-19(15-16)29(20(30)14-12-17-9-7-6-8-10-17)28(2,3)24(35)21(18)27-36-22(25(31)33-4)23(37-27)26(32)34-5/h11,13,15,17H,6-10,12,14H2,1-5H3
InChIKeyDQGRGQGDFFVJEW-UHFFFAOYSA-N
XLogP6.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.78
LogP ≤ 56.56
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-[1-(3-cyclohexylpropanoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[1-(3-cyclohexylpropanoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 3124486) is dimethyl 2-[1-(3-cyclohexylpropanoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[1-(3-cyclohexylpropanoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[1-(3-cyclohexylpropanoyl)-2,2,7-trimethyl-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)CCC3CCCCC3)c3cc(C)ccc32)S1.
What is the InChIKey of dimethyl 2-[1-(3-cyclohexylpropanoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is DQGRGQGDFFVJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5S3/c1-16-11-13-18-19(15-16)29(20(30)14-12-17-9-7-6-8-10-17)28(2,3)24(35)21(18)27-36-22(25(31)33-4)23(37-27)26(32)34-5/h11,13,15,17H,6-10,12,14H2,1-5H3.
What are the key properties of dimethyl 2-[1-(3-cyclohexylpropanoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[1-(3-cyclohexylpropanoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 559.78 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(3-cyclohexylpropanoyl)-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 3124486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).