dimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C27H24FNO6S3 — CID 2840842

IUPACdimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)c1ccccc1F
InChIInChI=1S/C27H24FNO6S3/c1-6-35-14-11-12-18-16(13-14)19(26-37-20(24(31)33-4)21(38-26)25(32)34-5)22(36)27(2,3)29(18)23(30)15-9-7-8-10-17(15)28/h7-13H,6H2,1-5H3
InChIKeySAPMKOHCMNSIPK-UHFFFAOYSA-N
MW573.69 g/mol
LogP5.74
Rot. Bonds5

About dimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2840842) has the molecular formula C27H24FNO6S3 and a molecular weight of 573.69 g/mol. Its IUPAC name is dimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID2840842
Molecular FormulaC27H24FNO6S3
Molecular Weight573.69 g/mol
Exact Mass573.07
IUPAC Namedimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)c1ccccc1F
InChIInChI=1S/C27H24FNO6S3/c1-6-35-14-11-12-18-16(13-14)19(26-37-20(24(31)33-4)21(38-26)25(32)34-5)22(36)27(2,3)29(18)23(30)15-9-7-8-10-17(15)28/h7-13H,6H2,1-5H3
InChIKeySAPMKOHCMNSIPK-UHFFFAOYSA-N
XLogP5.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 2840842) is dimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)c1ccccc1F.
What is the InChIKey of dimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is SAPMKOHCMNSIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO6S3/c1-6-35-14-11-12-18-16(13-14)19(26-37-20(24(31)33-4)21(38-26)25(32)34-5)22(36)27(2,3)29(18)23(30)15-9-7-8-10-17(15)28/h7-13H,6H2,1-5H3.
What are the key properties of dimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 573.69 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2840842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).