dimethyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate

C21H21NO5S3 — CID 2835249

IUPACdimethyl 2-(1-acetyl-2,2,7-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(C)=O)c3cc(C)ccc32)S1
InChIInChI=1S/C21H21NO5S3/c1-10-7-8-12-13(9-10)22(11(2)23)21(3,4)17(28)14(12)20-29-15(18(24)26-5)16(30-20)19(25)27-6/h7-9H,1-6H3
InChIKeyNBWFGVIUWOKLIY-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.22
Rot. Bonds2

About dimethyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2835249) has the molecular formula C21H21NO5S3 and a molecular weight of 463.60 g/mol. Its IUPAC name is dimethyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID2835249
Molecular FormulaC21H21NO5S3
Molecular Weight463.60 g/mol
Exact Mass463.06
IUPAC Namedimethyl 2-(1-acetyl-2,2,7-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(C)=O)c3cc(C)ccc32)S1
InChIInChI=1S/C21H21NO5S3/c1-10-7-8-12-13(9-10)22(11(2)23)21(3,4)17(28)14(12)20-29-15(18(24)26-5)16(30-20)19(25)27-6/h7-9H,1-6H3
InChIKeyNBWFGVIUWOKLIY-UHFFFAOYSA-N
XLogP4.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.22
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-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 2835249) is dimethyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(1-acetyl-2,2,7-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(C)=O)c3cc(C)ccc32)S1.
What is the InChIKey of dimethyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is NBWFGVIUWOKLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S3/c1-10-7-8-12-13(9-10)22(11(2)23)21(3,4)17(28)14(12)20-29-15(18(24)26-5)16(30-20)19(25)27-6/h7-9H,1-6H3.
What are the key properties of dimethyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 463.60 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2835249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).