4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole

C25H18N2O4S2 — CID 90391275

IUPAC4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole
SMILESc1ccc(-c2nc3c(-c4scc5c4OCCO5)ccc(-c4scc5c4OCCO5)c3[nH]2)cc1
InChIInChI=1S/C25H18N2O4S2/c1-2-4-14(5-3-1)25-26-19-15(23-21-17(12-32-23)28-8-10-30-21)6-7-16(20(19)27-25)24-22-18(13-33-24)29-9-11-31-22/h1-7,12-13H,8-11H2,(H,26,27)
InChIKeyDZQCGYHLTRNMDC-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.23
Rot. Bonds3

About 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole

4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole (PubChem CID 90391275) has the molecular formula C25H18N2O4S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole.

Molecular Properties

Compound Name4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole
PubChem CID90391275
Molecular FormulaC25H18N2O4S2
Molecular Weight474.56 g/mol
Exact Mass474.07
IUPAC Name4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole
SMILESc1ccc(-c2nc3c(-c4scc5c4OCCO5)ccc(-c4scc5c4OCCO5)c3[nH]2)cc1
InChIInChI=1S/C25H18N2O4S2/c1-2-4-14(5-3-1)25-26-19-15(23-21-17(12-32-23)28-8-10-30-21)6-7-16(20(19)27-25)24-22-18(13-33-24)29-9-11-31-22/h1-7,12-13H,8-11H2,(H,26,27)
InChIKeyDZQCGYHLTRNMDC-UHFFFAOYSA-N
XLogP6.23
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole 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 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole?
The IUPAC name of 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole (CID 90391275) is 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole.
What is the SMILES notation for 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole?
The canonical SMILES for 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole is c1ccc(-c2nc3c(-c4scc5c4OCCO5)ccc(-c4scc5c4OCCO5)c3[nH]2)cc1.
What is the InChIKey of 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole?
The InChIKey is DZQCGYHLTRNMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4S2/c1-2-4-14(5-3-1)25-26-19-15(23-21-17(12-32-23)28-8-10-30-21)6-7-16(20(19)27-25)24-22-18(13-33-24)29-9-11-31-22/h1-7,12-13H,8-11H2,(H,26,27).
What are the key properties of 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole?
4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole has a molecular weight of 474.56 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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)-2-phenyl-1H-benzimidazole is sourced from PubChem (CID 90391275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).