4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane]

C26H26N2O4S2 — CID 132566524

IUPAC4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane]
SMILESc1sc(-c2ccc(-c3scc4c3OCCO4)c3c2=NC2(CCCCCCC2)N=3)c2c1OCCO2
InChIInChI=1S/C26H26N2O4S2/c1-2-4-8-26(9-5-3-1)27-20-16(24-22-18(14-33-24)29-10-12-31-22)6-7-17(21(20)28-26)25-23-19(15-34-25)30-11-13-32-23/h6-7,14-15H,1-5,8-13H2
InChIKeyGHSDRDJFZDQQNN-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.38
Rot. Bonds2

About 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane]

4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane] (PubChem CID 132566524) has the molecular formula C26H26N2O4S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane].

Molecular Properties

Compound Name4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane]
PubChem CID132566524
Molecular FormulaC26H26N2O4S2
Molecular Weight494.64 g/mol
Exact Mass494.13
IUPAC Name4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane]
SMILESc1sc(-c2ccc(-c3scc4c3OCCO4)c3c2=NC2(CCCCCCC2)N=3)c2c1OCCO2
InChIInChI=1S/C26H26N2O4S2/c1-2-4-8-26(9-5-3-1)27-20-16(24-22-18(14-33-24)29-10-12-31-22)6-7-17(21(20)28-26)25-23-19(15-34-25)30-11-13-32-23/h6-7,14-15H,1-5,8-13H2
InChIKeyGHSDRDJFZDQQNN-UHFFFAOYSA-N
XLogP5.38
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole
CID 102263991
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 102262732
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
5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18710400
ethane;5-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 143921758
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]aniline
CID 59696867
4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole
CID 90391275
5-[7'-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2'-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 122374442
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
4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine
CID 122384326
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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane]?
The IUPAC name of 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane] (CID 132566524) is 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane].
What is the SMILES notation for 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane]?
The canonical SMILES for 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane] is c1sc(-c2ccc(-c3scc4c3OCCO4)c3c2=NC2(CCCCCCC2)N=3)c2c1OCCO2.
What is the InChIKey of 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane]?
The InChIKey is GHSDRDJFZDQQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S2/c1-2-4-8-26(9-5-3-1)27-20-16(24-22-18(14-33-24)29-10-12-31-22)6-7-17(21(20)28-26)25-23-19(15-34-25)30-11-13-32-23/h6-7,14-15H,1-5,8-13H2.
What are the key properties of 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane]?
4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane] has a molecular weight of 494.64 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 8 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)spiro[benzimidazole-2,1'-cyclooctane] is sourced from PubChem (CID 132566524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).