diethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate

C21H23NO4S3 — CID 2835242

IUPACdiethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)Nc3cc(C)ccc32)S1
InChIInChI=1S/C21H23NO4S3/c1-6-25-18(23)15-16(19(24)26-7-2)29-20(28-15)14-12-9-8-11(3)10-13(12)22-21(4,5)17(14)27/h8-10,22H,6-7H2,1-5H3
InChIKeyDHKRXLFHKUMNOX-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.06
Rot. Bonds4

About diethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate

diethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2835242) has the molecular formula C21H23NO4S3 and a molecular weight of 449.62 g/mol. Its IUPAC name is diethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID2835242
Molecular FormulaC21H23NO4S3
Molecular Weight449.62 g/mol
Exact Mass449.08
IUPAC Namediethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)Nc3cc(C)ccc32)S1
InChIInChI=1S/C21H23NO4S3/c1-6-25-18(23)15-16(19(24)26-7-2)29-20(28-15)14-12-9-8-11(3)10-13(12)22-21(4,5)17(14)27/h8-10,22H,6-7H2,1-5H3
InChIKeyDHKRXLFHKUMNOX-UHFFFAOYSA-N
XLogP5.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
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-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 2835242) is diethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)Nc3cc(C)ccc32)S1.
What is the InChIKey of diethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is DHKRXLFHKUMNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S3/c1-6-25-18(23)15-16(19(24)26-7-2)29-20(28-15)14-12-9-8-11(3)10-13(12)22-21(4,5)17(14)27/h8-10,22H,6-7H2,1-5H3.
What are the key properties of diethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
diethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 449.62 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2835242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).