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

C27H25NO7S3 — CID 2859967

IUPACdimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-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(OC)cc3)c3ccc(OC)cc32)S1
InChIInChI=1S/C27H25NO7S3/c1-27(2)22(36)19(26-37-20(24(30)34-5)21(38-26)25(31)35-6)17-13-16(33-4)11-12-18(17)28(27)23(29)14-7-9-15(32-3)10-8-14/h7-13H,1-6H3
InChIKeyUMXKXHUASOSITL-UHFFFAOYSA-N
MW571.70 g/mol
LogP5.22
Rot. Bonds5

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

dimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2859967) has the molecular formula C27H25NO7S3 and a molecular weight of 571.70 g/mol. Its IUPAC name is dimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID2859967
Molecular FormulaC27H25NO7S3
Molecular Weight571.70 g/mol
Exact Mass571.08
IUPAC Namedimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-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(OC)cc3)c3ccc(OC)cc32)S1
InChIInChI=1S/C27H25NO7S3/c1-27(2)22(36)19(26-37-20(24(30)34-5)21(38-26)25(31)35-6)17-13-16(33-4)11-12-18(17)28(27)23(29)14-7-9-15(32-3)10-8-14/h7-13H,1-6H3
InChIKeyUMXKXHUASOSITL-UHFFFAOYSA-N
XLogP5.22
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 2859967) is dimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-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(OC)cc3)c3ccc(OC)cc32)S1.
What is the InChIKey of dimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is UMXKXHUASOSITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7S3/c1-27(2)22(36)19(26-37-20(24(30)34-5)21(38-26)25(31)35-6)17-13-16(33-4)11-12-18(17)28(27)23(29)14-7-9-15(32-3)10-8-14/h7-13H,1-6H3.
What are the key properties of dimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 571.70 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2859967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).