dimethyl 2-(1,2,2-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate

C19H19NO4S3 — CID 2840090

IUPACdimethyl 2-(1,2,2-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)c3ccccc32)S1
InChIInChI=1S/C19H19NO4S3/c1-19(2)15(25)12(10-8-6-7-9-11(10)20(19)3)18-26-13(16(21)23-4)14(27-18)17(22)24-5/h6-9H,1-5H3
InChIKeyRXCLTQLRIDLRHI-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.99
Rot. Bonds2

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

dimethyl 2-(1,2,2-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2840090) has the molecular formula C19H19NO4S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is dimethyl 2-(1,2,2-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(1,2,2-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID2840090
Molecular FormulaC19H19NO4S3
Molecular Weight421.57 g/mol
Exact Mass421.05
IUPAC Namedimethyl 2-(1,2,2-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)c3ccccc32)S1
InChIInChI=1S/C19H19NO4S3/c1-19(2)15(25)12(10-8-6-7-9-11(10)20(19)3)18-26-13(16(21)23-4)14(27-18)17(22)24-5/h6-9H,1-5H3
InChIKeyRXCLTQLRIDLRHI-UHFFFAOYSA-N
XLogP3.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.99
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-(1,2,2-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(1,2,2-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 2840090) is dimethyl 2-(1,2,2-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(1,2,2-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(1,2,2-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)c3ccccc32)S1.
What is the InChIKey of dimethyl 2-(1,2,2-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is RXCLTQLRIDLRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S3/c1-19(2)15(25)12(10-8-6-7-9-11(10)20(19)3)18-26-13(16(21)23-4)14(27-18)17(22)24-5/h6-9H,1-5H3.
What are the key properties of dimethyl 2-(1,2,2-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(1,2,2-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 421.57 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,2,2-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2840090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).