ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate

C31H30N2O6S3 — CID 6152770

IUPACethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)S/C(=C2\C(=S)C(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3ccc(OCC)cc32)S1
InChIInChI=1S/C31H30N2O6S3/c1-5-38-19-12-13-21-20(16-19)25(28(40)31(3,4)33(21)24(36)17-32-22(34)14-15-23(32)35)30-41-26(18-10-8-7-9-11-18)27(42-30)29(37)39-6-2/h7-13,16H,5-6,14-15,17H2,1-4H3/b30-25+
InChIKeyGQWPEOPQNGVOFN-QCWLDUFUSA-N
MW622.79 g/mol
LogP5.81
Rot. Bonds7

About ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate

ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate (PubChem CID 6152770) has the molecular formula C31H30N2O6S3 and a molecular weight of 622.79 g/mol. Its IUPAC name is ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
PubChem CID6152770
Molecular FormulaC31H30N2O6S3
Molecular Weight622.79 g/mol
Exact Mass622.13
IUPAC Nameethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)S/C(=C2\C(=S)C(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3ccc(OCC)cc32)S1
InChIInChI=1S/C31H30N2O6S3/c1-5-38-19-12-13-21-20(16-19)25(28(40)31(3,4)33(21)24(36)17-32-22(34)14-15-23(32)35)30-41-26(18-10-8-7-9-11-18)27(42-30)29(37)39-6-2/h7-13,16H,5-6,14-15,17H2,1-4H3/b30-25+
InChIKeyGQWPEOPQNGVOFN-QCWLDUFUSA-N
XLogP5.81
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.79
LogP ≤ 55.81
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate?
The IUPAC name of ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate (CID 6152770) is ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate.
What is the SMILES notation for ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate?
The canonical SMILES for ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate is CCOC(=O)C1=C(c2ccccc2)S/C(=C2\C(=S)C(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3ccc(OCC)cc32)S1.
What is the InChIKey of ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate?
The InChIKey is GQWPEOPQNGVOFN-QCWLDUFUSA-N. The full InChI is InChI=1S/C31H30N2O6S3/c1-5-38-19-12-13-21-20(16-19)25(28(40)31(3,4)33(21)24(36)17-32-22(34)14-15-23(32)35)30-41-26(18-10-8-7-9-11-18)27(42-30)29(37)39-6-2/h7-13,16H,5-6,14-15,17H2,1-4H3/b30-25+.
What are the key properties of ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate?
ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate has a molecular weight of 622.79 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 6152770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).