5-N,7-N-bis[(E)-1-thiophen-2-ylethylideneamino]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxamide

C20H18N4O4S3 — CID 45484484

IUPAC5-N,7-N-bis[(E)-1-thiophen-2-ylethylideneamino]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxamide
SMILESC/C(=N\NC(=O)c1sc(C(=O)N/N=C(\C)c2cccs2)c2c1OCCO2)c1cccs1
InChIInChI=1S/C20H18N4O4S3/c1-11(13-5-3-9-29-13)21-23-19(25)17-15-16(28-8-7-27-15)18(31-17)20(26)24-22-12(2)14-6-4-10-30-14/h3-6,9-10H,7-8H2,1-2H3,(H,23,25)(H,24,26)/b21-11+,22-12+
InChIKeyZWSFQBDDUCIKOU-XHQRYOPUSA-N
MW474.59 g/mol
LogP3.95
Rot. Bonds6

About 5-N,7-N-bis[(E)-1-thiophen-2-ylethylideneamino]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxamide

5-N,7-N-bis[(E)-1-thiophen-2-ylethylideneamino]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxamide (PubChem CID 45484484) has the molecular formula C20H18N4O4S3 and a molecular weight of 474.59 g/mol. Its IUPAC name is 5-N,7-N-bis[(E)-1-thiophen-2-ylethylideneamino]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N,7-N-bis[(E)-1-thiophen-2-ylethylideneamino]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxamide
PubChem CID45484484
Molecular FormulaC20H18N4O4S3
Molecular Weight474.59 g/mol
Exact Mass474.05
IUPAC Name5-N,7-N-bis[(E)-1-thiophen-2-ylethylideneamino]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxamide
SMILESC/C(=N\NC(=O)c1sc(C(=O)N/N=C(\C)c2cccs2)c2c1OCCO2)c1cccs1
InChIInChI=1S/C20H18N4O4S3/c1-11(13-5-3-9-29-13)21-23-19(25)17-15-16(28-8-7-27-15)18(31-17)20(26)24-22-12(2)14-6-4-10-30-14/h3-6,9-10H,7-8H2,1-2H3,(H,23,25)(H,24,26)/b21-11+,22-12+
InChIKeyZWSFQBDDUCIKOU-XHQRYOPUSA-N
XLogP3.95
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N,7-N-bis[(E)-1-thiophen-2-ylethylideneamino]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxamide?
The IUPAC name of 5-N,7-N-bis[(E)-1-thiophen-2-ylethylideneamino]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxamide (CID 45484484) is 5-N,7-N-bis[(E)-1-thiophen-2-ylethylideneamino]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxamide.
What is the SMILES notation for 5-N,7-N-bis[(E)-1-thiophen-2-ylethylideneamino]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxamide?
The canonical SMILES for 5-N,7-N-bis[(E)-1-thiophen-2-ylethylideneamino]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxamide is C/C(=N\NC(=O)c1sc(C(=O)N/N=C(\C)c2cccs2)c2c1OCCO2)c1cccs1.
What is the InChIKey of 5-N,7-N-bis[(E)-1-thiophen-2-ylethylideneamino]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxamide?
The InChIKey is ZWSFQBDDUCIKOU-XHQRYOPUSA-N. The full InChI is InChI=1S/C20H18N4O4S3/c1-11(13-5-3-9-29-13)21-23-19(25)17-15-16(28-8-7-27-15)18(31-17)20(26)24-22-12(2)14-6-4-10-30-14/h3-6,9-10H,7-8H2,1-2H3,(H,23,25)(H,24,26)/b21-11+,22-12+.
What are the key properties of 5-N,7-N-bis[(E)-1-thiophen-2-ylethylideneamino]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxamide?
5-N,7-N-bis[(E)-1-thiophen-2-ylethylideneamino]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxamide has a molecular weight of 474.59 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,7-N-bis[(E)-1-thiophen-2-ylethylideneamino]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxamide is sourced from PubChem (CID 45484484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).