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

C21H23NO4S3 — CID 2871238

IUPACdimethyl 2-(2,2-dimethyl-1-propyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCCN1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C
InChIInChI=1S/C21H23NO4S3/c1-6-11-22-13-10-8-7-9-12(13)14(17(27)21(22,2)3)20-28-15(18(23)25-4)16(29-20)19(24)26-5/h7-10H,6,11H2,1-5H3
InChIKeySYYWPNCFTAGNOA-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.77
Rot. Bonds4

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

dimethyl 2-(2,2-dimethyl-1-propyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2871238) has the molecular formula C21H23NO4S3 and a molecular weight of 449.62 g/mol. Its IUPAC name is dimethyl 2-(2,2-dimethyl-1-propyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2,2-dimethyl-1-propyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID2871238
Molecular FormulaC21H23NO4S3
Molecular Weight449.62 g/mol
Exact Mass449.08
IUPAC Namedimethyl 2-(2,2-dimethyl-1-propyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCCN1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C
InChIInChI=1S/C21H23NO4S3/c1-6-11-22-13-10-8-7-9-12(13)14(17(27)21(22,2)3)20-28-15(18(23)25-4)16(29-20)19(24)26-5/h7-10H,6,11H2,1-5H3
InChIKeySYYWPNCFTAGNOA-UHFFFAOYSA-N
XLogP4.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.77
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-dimethyl-1-propyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(2,2-dimethyl-1-propyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 2871238) is dimethyl 2-(2,2-dimethyl-1-propyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2,2-dimethyl-1-propyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(2,2-dimethyl-1-propyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is CCCN1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C.
What is the InChIKey of dimethyl 2-(2,2-dimethyl-1-propyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is SYYWPNCFTAGNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S3/c1-6-11-22-13-10-8-7-9-12(13)14(17(27)21(22,2)3)20-28-15(18(23)25-4)16(29-20)19(24)26-5/h7-10H,6,11H2,1-5H3.
What are the key properties of dimethyl 2-(2,2-dimethyl-1-propyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(2,2-dimethyl-1-propyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 449.62 g/mol, XLogP of 4.77, 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-dimethyl-1-propyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2871238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).