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

C22H23NO5S3 — CID 3125473

IUPACdimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCCC(=O)N1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C
InChIInChI=1S/C22H23NO5S3/c1-6-9-14(24)23-13-11-8-7-10-12(13)15(18(29)22(23,2)3)21-30-16(19(25)27-4)17(31-21)20(26)28-5/h7-8,10-11H,6,9H2,1-5H3
InChIKeyPDPVGDTWQNZKME-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.69
Rot. Bonds4

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

dimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 3125473) has the molecular formula C22H23NO5S3 and a molecular weight of 477.63 g/mol. Its IUPAC name is dimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID3125473
Molecular FormulaC22H23NO5S3
Molecular Weight477.63 g/mol
Exact Mass477.07
IUPAC Namedimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCCC(=O)N1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C
InChIInChI=1S/C22H23NO5S3/c1-6-9-14(24)23-13-11-8-7-10-12(13)15(18(29)22(23,2)3)21-30-16(19(25)27-4)17(31-21)20(26)28-5/h7-8,10-11H,6,9H2,1-5H3
InChIKeyPDPVGDTWQNZKME-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 dimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 3125473) is dimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is CCCC(=O)N1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C.
What is the InChIKey of dimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is PDPVGDTWQNZKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S3/c1-6-9-14(24)23-13-11-8-7-10-12(13)15(18(29)22(23,2)3)21-30-16(19(25)27-4)17(31-21)20(26)28-5/h7-8,10-11H,6,9H2,1-5H3.
What are the key properties of dimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(1-butanoyl-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 dimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 3125473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).