methyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate

C25H23NO4S3 — CID 1007289

IUPACmethyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)SC(=C2C(=S)C(C)(C)N(C(C)=O)c3ccc(OC)cc32)S1
InChIInChI=1S/C25H23NO4S3/c1-14(27)26-18-12-11-16(29-4)13-17(18)19(22(31)25(26,2)3)24-32-20(15-9-7-6-8-10-15)21(33-24)23(28)30-5/h6-13H,1-5H3
InChIKeyPILBSTTWRQXHSG-UHFFFAOYSA-N
MW497.66 g/mol
LogP5.90
Rot. Bonds3

About methyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate

methyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate (PubChem CID 1007289) has the molecular formula C25H23NO4S3 and a molecular weight of 497.66 g/mol. Its IUPAC name is methyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
PubChem CID1007289
Molecular FormulaC25H23NO4S3
Molecular Weight497.66 g/mol
Exact Mass497.08
IUPAC Namemethyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)SC(=C2C(=S)C(C)(C)N(C(C)=O)c3ccc(OC)cc32)S1
InChIInChI=1S/C25H23NO4S3/c1-14(27)26-18-12-11-16(29-4)13-17(18)19(22(31)25(26,2)3)24-32-20(15-9-7-6-8-10-15)21(33-24)23(28)30-5/h6-13H,1-5H3
InChIKeyPILBSTTWRQXHSG-UHFFFAOYSA-N
XLogP5.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

methyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 3364332
ethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 3363015
ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
CID 2066890
dimethyl 2-[6-methoxy-2,2-dimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2871253
ethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 4918345
dimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2859967
dimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3116597
1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one
CID 3134414
ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate
CID 6275110
ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
CID 6152770
dimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2840842
dimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2839881

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate (CID 1007289) is methyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate is COC(=O)C1=C(c2ccccc2)SC(=C2C(=S)C(C)(C)N(C(C)=O)c3ccc(OC)cc32)S1.
What is the InChIKey of methyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The InChIKey is PILBSTTWRQXHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S3/c1-14(27)26-18-12-11-16(29-4)13-17(18)19(22(31)25(26,2)3)24-32-20(15-9-7-6-8-10-15)21(33-24)23(28)30-5/h6-13H,1-5H3.
What are the key properties of methyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
methyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate has a molecular weight of 497.66 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 1007289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).