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

C24H25NO7S3 — CID 124544371

IUPACdimethyl 2-[7-methoxy-2,2-dimethyl-1-[(2R)-oxolane-2-carbonyl]-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)[C@H]3CCCO3)c3cc(OC)ccc32)S1
InChIInChI=1S/C24H25NO7S3/c1-24(2)19(33)16(23-34-17(21(27)30-4)18(35-23)22(28)31-5)13-9-8-12(29-3)11-14(13)25(24)20(26)15-7-6-10-32-15/h8-9,11,15H,6-7,10H2,1-5H3/t15-/m1/s1
InChIKeyHXEMWEUTPOFKSY-OAHLLOKOSA-N
MW535.67 g/mol
LogP4.08
Rot. Bonds4

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

dimethyl 2-[7-methoxy-2,2-dimethyl-1-[(2R)-oxolane-2-carbonyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 124544371) has the molecular formula C24H25NO7S3 and a molecular weight of 535.67 g/mol. Its IUPAC name is dimethyl 2-[7-methoxy-2,2-dimethyl-1-[(2R)-oxolane-2-carbonyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[7-methoxy-2,2-dimethyl-1-[(2R)-oxolane-2-carbonyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID124544371
Molecular FormulaC24H25NO7S3
Molecular Weight535.67 g/mol
Exact Mass535.08
IUPAC Namedimethyl 2-[7-methoxy-2,2-dimethyl-1-[(2R)-oxolane-2-carbonyl]-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)[C@H]3CCCO3)c3cc(OC)ccc32)S1
InChIInChI=1S/C24H25NO7S3/c1-24(2)19(33)16(23-34-17(21(27)30-4)18(35-23)22(28)31-5)13-9-8-12(29-3)11-14(13)25(24)20(26)15-7-6-10-32-15/h8-9,11,15H,6-7,10H2,1-5H3/t15-/m1/s1
InChIKeyHXEMWEUTPOFKSY-OAHLLOKOSA-N
XLogP4.08
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 54.08
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-[7-methoxy-2,2-dimethyl-1-[(2R)-oxolane-2-carbonyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[7-methoxy-2,2-dimethyl-1-[(2R)-oxolane-2-carbonyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 124544371) is dimethyl 2-[7-methoxy-2,2-dimethyl-1-[(2R)-oxolane-2-carbonyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[7-methoxy-2,2-dimethyl-1-[(2R)-oxolane-2-carbonyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[7-methoxy-2,2-dimethyl-1-[(2R)-oxolane-2-carbonyl]-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)[C@H]3CCCO3)c3cc(OC)ccc32)S1.
What is the InChIKey of dimethyl 2-[7-methoxy-2,2-dimethyl-1-[(2R)-oxolane-2-carbonyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is HXEMWEUTPOFKSY-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25NO7S3/c1-24(2)19(33)16(23-34-17(21(27)30-4)18(35-23)22(28)31-5)13-9-8-12(29-3)11-14(13)25(24)20(26)15-7-6-10-32-15/h8-9,11,15H,6-7,10H2,1-5H3/t15-/m1/s1.
What are the key properties of dimethyl 2-[7-methoxy-2,2-dimethyl-1-[(2R)-oxolane-2-carbonyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[7-methoxy-2,2-dimethyl-1-[(2R)-oxolane-2-carbonyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 535.67 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[7-methoxy-2,2-dimethyl-1-[(2R)-oxolane-2-carbonyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 124544371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).