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

C22H21NO5S3 — CID 3127088

IUPACdimethyl 2-[1-(cyclopropanecarbonyl)-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)C3CC3)c3ccccc32)S1
InChIInChI=1S/C22H21NO5S3/c1-22(2)17(29)14(21-30-15(19(25)27-3)16(31-21)20(26)28-4)12-7-5-6-8-13(12)23(22)18(24)11-9-10-11/h5-8,11H,9-10H2,1-4H3
InChIKeyHMBWBWVQCQYRGF-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.30
Rot. Bonds3

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

dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 3127088) has the molecular formula C22H21NO5S3 and a molecular weight of 475.61 g/mol. Its IUPAC name is dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID3127088
Molecular FormulaC22H21NO5S3
Molecular Weight475.61 g/mol
Exact Mass475.06
IUPAC Namedimethyl 2-[1-(cyclopropanecarbonyl)-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)C3CC3)c3ccccc32)S1
InChIInChI=1S/C22H21NO5S3/c1-22(2)17(29)14(21-30-15(19(25)27-3)16(31-21)20(26)28-4)12-7-5-6-8-13(12)23(22)18(24)11-9-10-11/h5-8,11H,9-10H2,1-4H3
InChIKeyHMBWBWVQCQYRGF-UHFFFAOYSA-N
XLogP4.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.30
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 dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 3127088) is dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[1-(cyclopropanecarbonyl)-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)C3CC3)c3ccccc32)S1.
What is the InChIKey of dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is HMBWBWVQCQYRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S3/c1-22(2)17(29)14(21-30-15(19(25)27-3)16(31-21)20(26)28-4)12-7-5-6-8-13(12)23(22)18(24)11-9-10-11/h5-8,11H,9-10H2,1-4H3.
What are the key properties of dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 475.61 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 3127088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).