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

C31H27NO5S3 — CID 2840363

IUPACdiethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-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)c3ccc4ccccc4c3)c3ccccc32)S1
InChIInChI=1S/C31H27NO5S3/c1-5-36-28(34)24-25(29(35)37-6-2)40-30(39-24)23-21-13-9-10-14-22(21)32(31(3,4)26(23)38)27(33)20-16-15-18-11-7-8-12-19(18)17-20/h7-17H,5-6H2,1-4H3
InChIKeyGCBOQWKLXBHQQQ-UHFFFAOYSA-N
MW589.76 g/mol
LogP7.14
Rot. Bonds5

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

diethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2840363) has the molecular formula C31H27NO5S3 and a molecular weight of 589.76 g/mol. Its IUPAC name is diethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID2840363
Molecular FormulaC31H27NO5S3
Molecular Weight589.76 g/mol
Exact Mass589.11
IUPAC Namediethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-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)c3ccc4ccccc4c3)c3ccccc32)S1
InChIInChI=1S/C31H27NO5S3/c1-5-36-28(34)24-25(29(35)37-6-2)40-30(39-24)23-21-13-9-10-14-22(21)32(31(3,4)26(23)38)27(33)20-16-15-18-11-7-8-12-19(18)17-20/h7-17H,5-6H2,1-4H3
InChIKeyGCBOQWKLXBHQQQ-UHFFFAOYSA-N
XLogP7.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.76
LogP ≤ 57.14
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 diethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 2840363) is diethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-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)c3ccc4ccccc4c3)c3ccccc32)S1.
What is the InChIKey of diethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is GCBOQWKLXBHQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO5S3/c1-5-36-28(34)24-25(29(35)37-6-2)40-30(39-24)23-21-13-9-10-14-22(21)32(31(3,4)26(23)38)27(33)20-16-15-18-11-7-8-12-19(18)17-20/h7-17H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
diethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 589.76 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2840363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).