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

C26H25NO4S3 — CID 3599849

IUPACdimethyl 2-(1-benzyl-2,2,6-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(Cc3ccccc3)c3ccc(C)cc32)S1
InChIInChI=1S/C26H25NO4S3/c1-15-11-12-18-17(13-15)19(25-33-20(23(28)30-4)21(34-25)24(29)31-5)22(32)26(2,3)27(18)14-16-9-7-6-8-10-16/h6-13H,14H2,1-5H3
InChIKeyAWSMXEMMRCGTMF-UHFFFAOYSA-N
MW511.69 g/mol
LogP5.87
Rot. Bonds4

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

dimethyl 2-(1-benzyl-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 3599849) has the molecular formula C26H25NO4S3 and a molecular weight of 511.69 g/mol. Its IUPAC name is dimethyl 2-(1-benzyl-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(1-benzyl-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID3599849
Molecular FormulaC26H25NO4S3
Molecular Weight511.69 g/mol
Exact Mass511.09
IUPAC Namedimethyl 2-(1-benzyl-2,2,6-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(Cc3ccccc3)c3ccc(C)cc32)S1
InChIInChI=1S/C26H25NO4S3/c1-15-11-12-18-17(13-15)19(25-33-20(23(28)30-4)21(34-25)24(29)31-5)22(32)26(2,3)27(18)14-16-9-7-6-8-10-16/h6-13H,14H2,1-5H3
InChIKeyAWSMXEMMRCGTMF-UHFFFAOYSA-N
XLogP5.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 55.87
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-benzyl-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(1-benzyl-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 3599849) is dimethyl 2-(1-benzyl-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(1-benzyl-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(1-benzyl-2,2,6-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(Cc3ccccc3)c3ccc(C)cc32)S1.
What is the InChIKey of dimethyl 2-(1-benzyl-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is AWSMXEMMRCGTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S3/c1-15-11-12-18-17(13-15)19(25-33-20(23(28)30-4)21(34-25)24(29)31-5)22(32)26(2,3)27(18)14-16-9-7-6-8-10-16/h6-13H,14H2,1-5H3.
What are the key properties of dimethyl 2-(1-benzyl-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(1-benzyl-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 511.69 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-benzyl-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 3599849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).