2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione

C30H10F4N4O4S — CID 166973687

IUPAC2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESO=C1C(=Cc2cnc3c(S)c4nc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)cnc4cc3n2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C30H10F4N4O4S/c31-18-3-12-13(4-19(18)32)27(40)16(26(12)39)1-10-9-36-24-23(37-10)7-22-25(30(24)43)38-11(8-35-22)2-17-28(41)14-5-20(33)21(34)6-15(14)29(17)42/h1-9,43H
InChIKeyUCWOPXMEMZMYHJ-UHFFFAOYSA-N
MW598.49 g/mol
LogP5.34
Rot. Bonds2

About 2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 166973687) has the molecular formula C30H10F4N4O4S and a molecular weight of 598.49 g/mol. Its IUPAC name is 2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione
PubChem CID166973687
Molecular FormulaC30H10F4N4O4S
Molecular Weight598.49 g/mol
Exact Mass598.04
IUPAC Name2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESO=C1C(=Cc2cnc3c(S)c4nc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)cnc4cc3n2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C30H10F4N4O4S/c31-18-3-12-13(4-19(18)32)27(40)16(26(12)39)1-10-9-36-24-23(37-10)7-22-25(30(24)43)38-11(8-35-22)2-17-28(41)14-5-20(33)21(34)6-15(14)29(17)42/h1-9,43H
InChIKeyUCWOPXMEMZMYHJ-UHFFFAOYSA-N
XLogP5.34
TPSA119.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The IUPAC name of 2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione (CID 166973687) is 2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione.
What is the SMILES notation for 2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The canonical SMILES for 2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione is O=C1C(=Cc2cnc3c(S)c4nc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)cnc4cc3n2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The InChIKey is UCWOPXMEMZMYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H10F4N4O4S/c31-18-3-12-13(4-19(18)32)27(40)16(26(12)39)1-10-9-36-24-23(37-10)7-22-25(30(24)43)38-11(8-35-22)2-17-28(41)14-5-20(33)21(34)6-15(14)29(17)42/h1-9,43H.
What are the key properties of 2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione?
2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 598.49 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-sulfanylpyrazino[2,3-g]quinoxalin-7-yl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 166973687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).