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

C25H24N2O8S3 — CID 2859023

IUPACdimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7-methoxy-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)CN3C(=O)CCC3=O)c3cc(OC)ccc32)S1
InChIInChI=1S/C25H24N2O8S3/c1-25(2)21(36)18(24-37-19(22(31)34-4)20(38-24)23(32)35-5)13-7-6-12(33-3)10-14(13)27(25)17(30)11-26-15(28)8-9-16(26)29/h6-7,10H,8-9,11H2,1-5H3
InChIKeyQFQYFOVDAAHPBM-UHFFFAOYSA-N
MW576.67 g/mol
LogP3.05
Rot. Bonds5

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

dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2859023) has the molecular formula C25H24N2O8S3 and a molecular weight of 576.67 g/mol. Its IUPAC name is dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID2859023
Molecular FormulaC25H24N2O8S3
Molecular Weight576.67 g/mol
Exact Mass576.07
IUPAC Namedimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7-methoxy-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)CN3C(=O)CCC3=O)c3cc(OC)ccc32)S1
InChIInChI=1S/C25H24N2O8S3/c1-25(2)21(36)18(24-37-19(22(31)34-4)20(38-24)23(32)35-5)13-7-6-12(33-3)10-14(13)27(25)17(30)11-26-15(28)8-9-16(26)29/h6-7,10H,8-9,11H2,1-5H3
InChIKeyQFQYFOVDAAHPBM-UHFFFAOYSA-N
XLogP3.05
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 2859023) is dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7-methoxy-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)CN3C(=O)CCC3=O)c3cc(OC)ccc32)S1.
What is the InChIKey of dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is QFQYFOVDAAHPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O8S3/c1-25(2)21(36)18(24-37-19(22(31)34-4)20(38-24)23(32)35-5)13-7-6-12(33-3)10-14(13)27(25)17(30)11-26-15(28)8-9-16(26)29/h6-7,10H,8-9,11H2,1-5H3.
What are the key properties of dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 576.67 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-7-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2859023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).