dimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C27H25NO6S3 — CID 2839881

IUPACdimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(C)cc3)c3cc(OC)ccc32)S1
InChIInChI=1S/C27H25NO6S3/c1-14-7-9-15(10-8-14)23(29)28-18-13-16(32-4)11-12-17(18)19(22(35)27(28,2)3)26-36-20(24(30)33-5)21(37-26)25(31)34-6/h7-13H,1-6H3
InChIKeyKOWPQFTUGWWTOL-UHFFFAOYSA-N
MW555.70 g/mol
LogP5.52
Rot. Bonds4

About dimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2839881) has the molecular formula C27H25NO6S3 and a molecular weight of 555.70 g/mol. Its IUPAC name is dimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID2839881
Molecular FormulaC27H25NO6S3
Molecular Weight555.70 g/mol
Exact Mass555.08
IUPAC Namedimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(C)cc3)c3cc(OC)ccc32)S1
InChIInChI=1S/C27H25NO6S3/c1-14-7-9-15(10-8-14)23(29)28-18-13-16(32-4)11-12-17(18)19(22(35)27(28,2)3)26-36-20(24(30)33-5)21(37-26)25(31)34-6/h7-13H,1-6H3
InChIKeyKOWPQFTUGWWTOL-UHFFFAOYSA-N
XLogP5.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 55.52
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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Related Compounds

dimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2859967
dimethyl 2-[7-methoxy-2,2-dimethyl-1-[(2R)-oxolane-2-carbonyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 124544371
diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 5234750
dimethyl 2-[1-(4-bromobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3114348
dimethyl 2-[2,2,6-trimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3473994
diethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2840363
methyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 1007289
dimethyl 2-[2,2,6,7-tetramethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3117916
dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 5186906
dimethyl 2-[2,2,6,7-tetramethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 4201456
dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2865976
dimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 3125473

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 2839881) is dimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-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(C(=O)c3ccc(C)cc3)c3cc(OC)ccc32)S1.
What is the InChIKey of dimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is KOWPQFTUGWWTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6S3/c1-14-7-9-15(10-8-14)23(29)28-18-13-16(32-4)11-12-17(18)19(22(35)27(28,2)3)26-36-20(24(30)33-5)21(37-26)25(31)34-6/h7-13H,1-6H3.
What are the key properties of dimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 555.70 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[7-methoxy-2,2-dimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2839881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).