diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C29H29NO5S3 — CID 3897266

IUPACdiethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-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(=O)Cc3ccccc3)c3ccc(C)cc32)S1
InChIInChI=1S/C29H29NO5S3/c1-6-34-26(32)23-24(27(33)35-7-2)38-28(37-23)22-19-15-17(3)13-14-20(19)30(29(4,5)25(22)36)21(31)16-18-11-9-8-10-12-18/h8-15H,6-7,16H2,1-5H3
InChIKeyKIZDUCCPCRGSPM-UHFFFAOYSA-N
MW567.75 g/mol
LogP6.22
Rot. Bonds6

About diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 3897266) has the molecular formula C29H29NO5S3 and a molecular weight of 567.75 g/mol. Its IUPAC name is diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID3897266
Molecular FormulaC29H29NO5S3
Molecular Weight567.75 g/mol
Exact Mass567.12
IUPAC Namediethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-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(=O)Cc3ccccc3)c3ccc(C)cc32)S1
InChIInChI=1S/C29H29NO5S3/c1-6-34-26(32)23-24(27(33)35-7-2)38-28(37-23)22-19-15-17(3)13-14-20(19)30(29(4,5)25(22)36)21(31)16-18-11-9-8-10-12-18/h8-15H,6-7,16H2,1-5H3
InChIKeyKIZDUCCPCRGSPM-UHFFFAOYSA-N
XLogP6.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.75
LogP ≤ 56.22
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 diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 3897266) is diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-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(=O)Cc3ccccc3)c3ccc(C)cc32)S1.
What is the InChIKey of diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is KIZDUCCPCRGSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO5S3/c1-6-34-26(32)23-24(27(33)35-7-2)38-28(37-23)22-19-15-17(3)13-14-20(19)30(29(4,5)25(22)36)21(31)16-18-11-9-8-10-12-18/h8-15H,6-7,16H2,1-5H3.
What are the key properties of diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 567.75 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 3897266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).