4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine

C17H11N3O4S2Se — CID 122384326

IUPAC4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine
SMILESc1sc(-c2cnc(-c3scc4c3OCCO4)c3n[se]nc23)c2c1OCCO2
InChIInChI=1S/C17H11N3O4S2Se/c1-3-23-14-9(21-1)6-25-16(14)8-5-18-13(12-11(8)19-27-20-12)17-15-10(7-26-17)22-2-4-24-15/h5-7H,1-4H2
InChIKeyHMOMFSNCBWXZKI-UHFFFAOYSA-N
MW464.39 g/mol
LogP3.08
Rot. Bonds2

About 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine

4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine (PubChem CID 122384326) has the molecular formula C17H11N3O4S2Se and a molecular weight of 464.39 g/mol. Its IUPAC name is 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine
PubChem CID122384326
Molecular FormulaC17H11N3O4S2Se
Molecular Weight464.39 g/mol
Exact Mass464.94
IUPAC Name4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine
SMILESc1sc(-c2cnc(-c3scc4c3OCCO4)c3n[se]nc23)c2c1OCCO2
InChIInChI=1S/C17H11N3O4S2Se/c1-3-23-14-9(21-1)6-25-16(14)8-5-18-13(12-11(8)19-27-20-12)17-15-10(7-26-17)22-2-4-24-15/h5-7H,1-4H2
InChIKeyHMOMFSNCBWXZKI-UHFFFAOYSA-N
XLogP3.08
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine
CID 101010178
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 102262732
4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine
CID 59445275
2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole
CID 102263991
2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)quinoxaline
CID 141358089
3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
CID 24751400
4,9-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 102029077
5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 101083547
4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane]
CID 132566524
6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 171060555
ethane;5-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 143921758
4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole
CID 90391275

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine?
The IUPAC name of 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine (CID 122384326) is 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine.
What is the SMILES notation for 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine?
The canonical SMILES for 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine is c1sc(-c2cnc(-c3scc4c3OCCO4)c3n[se]nc23)c2c1OCCO2.
What is the InChIKey of 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine?
The InChIKey is HMOMFSNCBWXZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4S2Se/c1-3-23-14-9(21-1)6-25-16(14)8-5-18-13(12-11(8)19-27-20-12)17-15-10(7-26-17)22-2-4-24-15/h5-7H,1-4H2.
What are the key properties of 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine?
4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine has a molecular weight of 464.39 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine is sourced from PubChem (CID 122384326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).