dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate

C24H27NO5S3 — CID 5186906

IUPACdimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCCCC(=O)N1c2ccc(C)cc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C
InChIInChI=1S/C24H27NO5S3/c1-7-8-9-16(26)25-15-11-10-13(2)12-14(15)17(20(31)24(25,3)4)23-32-18(21(27)29-5)19(33-23)22(28)30-6/h10-12H,7-9H2,1-6H3
InChIKeyBNTXRMUBWNYEIY-UHFFFAOYSA-N
MW505.68 g/mol
LogP5.39
Rot. Bonds5

About dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 5186906) has the molecular formula C24H27NO5S3 and a molecular weight of 505.68 g/mol. Its IUPAC name is dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID5186906
Molecular FormulaC24H27NO5S3
Molecular Weight505.68 g/mol
Exact Mass505.11
IUPAC Namedimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCCCC(=O)N1c2ccc(C)cc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C
InChIInChI=1S/C24H27NO5S3/c1-7-8-9-16(26)25-15-11-10-13(2)12-14(15)17(20(31)24(25,3)4)23-32-18(21(27)29-5)19(33-23)22(28)30-6/h10-12H,7-9H2,1-6H3
InChIKeyBNTXRMUBWNYEIY-UHFFFAOYSA-N
XLogP5.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 55.39
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-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 5186906) is dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is CCCCC(=O)N1c2ccc(C)cc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C.
What is the InChIKey of dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is BNTXRMUBWNYEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5S3/c1-7-8-9-16(26)25-15-11-10-13(2)12-14(15)17(20(31)24(25,3)4)23-32-18(21(27)29-5)19(33-23)22(28)30-6/h10-12H,7-9H2,1-6H3.
What are the key properties of dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 505.68 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 5186906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).