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

C22H23NO5S3 — CID 2874253

IUPACdiethyl 2-(1-acetyl-2,2-dimethyl-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(C)=O)c3ccccc32)S1
InChIInChI=1S/C22H23NO5S3/c1-6-27-19(25)16-17(20(26)28-7-2)31-21(30-16)15-13-10-8-9-11-14(13)23(12(3)24)22(4,5)18(15)29/h8-11H,6-7H2,1-5H3
InChIKeyKHTIUZVCTUAWQC-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.69
Rot. Bonds4

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

diethyl 2-(1-acetyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2874253) has the molecular formula C22H23NO5S3 and a molecular weight of 477.63 g/mol. Its IUPAC name is diethyl 2-(1-acetyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(1-acetyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID2874253
Molecular FormulaC22H23NO5S3
Molecular Weight477.63 g/mol
Exact Mass477.07
IUPAC Namediethyl 2-(1-acetyl-2,2-dimethyl-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(C)=O)c3ccccc32)S1
InChIInChI=1S/C22H23NO5S3/c1-6-27-19(25)16-17(20(26)28-7-2)31-21(30-16)15-13-10-8-9-11-14(13)23(12(3)24)22(4,5)18(15)29/h8-11H,6-7H2,1-5H3
InChIKeyKHTIUZVCTUAWQC-UHFFFAOYSA-N
XLogP4.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.69
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-(1-acetyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-(1-acetyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 2874253) is diethyl 2-(1-acetyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(1-acetyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-(1-acetyl-2,2-dimethyl-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(C)=O)c3ccccc32)S1.
What is the InChIKey of diethyl 2-(1-acetyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is KHTIUZVCTUAWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S3/c1-6-27-19(25)16-17(20(26)28-7-2)31-21(30-16)15-13-10-8-9-11-14(13)23(12(3)24)22(4,5)18(15)29/h8-11H,6-7H2,1-5H3.
What are the key properties of diethyl 2-(1-acetyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
diethyl 2-(1-acetyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 477.63 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-acetyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2874253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).