dimethyl 2-(6-ethyl-2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate

C20H21NO4S3 — CID 2905081

IUPACdimethyl 2-(6-ethyl-2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2
InChIInChI=1S/C20H21NO4S3/c1-6-10-7-8-12-11(9-10)13(16(26)20(2,3)21-12)19-27-14(17(22)24-4)15(28-19)18(23)25-5/h7-9,21H,6H2,1-5H3
InChIKeyCBDGHEAVSQDUPP-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.53
Rot. Bonds3

About dimethyl 2-(6-ethyl-2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(6-ethyl-2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2905081) has the molecular formula C20H21NO4S3 and a molecular weight of 435.59 g/mol. Its IUPAC name is dimethyl 2-(6-ethyl-2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(6-ethyl-2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID2905081
Molecular FormulaC20H21NO4S3
Molecular Weight435.59 g/mol
Exact Mass435.06
IUPAC Namedimethyl 2-(6-ethyl-2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2
InChIInChI=1S/C20H21NO4S3/c1-6-10-7-8-12-11(9-10)13(16(26)20(2,3)21-12)19-27-14(17(22)24-4)15(28-19)18(23)25-5/h7-9,21H,6H2,1-5H3
InChIKeyCBDGHEAVSQDUPP-UHFFFAOYSA-N
XLogP4.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.53
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 dimethyl 2-(6-ethyl-2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(6-ethyl-2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 2905081) is dimethyl 2-(6-ethyl-2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(6-ethyl-2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(6-ethyl-2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is CCc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2.
What is the InChIKey of dimethyl 2-(6-ethyl-2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is CBDGHEAVSQDUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S3/c1-6-10-7-8-12-11(9-10)13(16(26)20(2,3)21-12)19-27-14(17(22)24-4)15(28-19)18(23)25-5/h7-9,21H,6H2,1-5H3.
What are the key properties of dimethyl 2-(6-ethyl-2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(6-ethyl-2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 435.59 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(6-ethyl-2,2-dimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2905081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).