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

C25H18N2O6S3 — CID 102263991

IUPAC2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole
SMILESc1sc(-c2nc3c(-c4scc5c4OCCO5)ccc(-c4scc5c4OCCO5)c3[nH]2)c2c1OCCO2
InChIInChI=1S/C25H18N2O6S3/c1-2-13(23-20-15(10-35-23)29-4-7-32-20)18-17(12(1)22-19-14(9-34-22)28-3-6-31-19)26-25(27-18)24-21-16(11-36-24)30-5-8-33-21/h1-2,9-11H,3-8H2,(H,26,27)
InChIKeyFRODCBMSZIVOMQ-UHFFFAOYSA-N
MW538.63 g/mol
LogP6.06
Rot. Bonds3

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

2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole (PubChem CID 102263991) has the molecular formula C25H18N2O6S3 and a molecular weight of 538.63 g/mol. Its IUPAC name is 2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole
PubChem CID102263991
Molecular FormulaC25H18N2O6S3
Molecular Weight538.63 g/mol
Exact Mass538.03
IUPAC Name2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole
SMILESc1sc(-c2nc3c(-c4scc5c4OCCO5)ccc(-c4scc5c4OCCO5)c3[nH]2)c2c1OCCO2
InChIInChI=1S/C25H18N2O6S3/c1-2-13(23-20-15(10-35-23)29-4-7-32-20)18-17(12(1)22-19-14(9-34-22)28-3-6-31-19)26-25(27-18)24-21-16(11-36-24)30-5-8-33-21/h1-2,9-11H,3-8H2,(H,26,27)
InChIKeyFRODCBMSZIVOMQ-UHFFFAOYSA-N
XLogP6.06
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzimidazole
CID 90391275
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)spiro[benzimidazole-2,1'-cyclooctane]
CID 132566524
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
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)-[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
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
4,9-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
5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin
CID 136734781
4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine
CID 59445275
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

Frequently Asked Questions

What is the IUPAC name of 2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole?
The IUPAC name of 2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole (CID 102263991) is 2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole.
What is the SMILES notation for 2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole?
The canonical SMILES for 2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole is c1sc(-c2nc3c(-c4scc5c4OCCO5)ccc(-c4scc5c4OCCO5)c3[nH]2)c2c1OCCO2.
What is the InChIKey of 2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole?
The InChIKey is FRODCBMSZIVOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O6S3/c1-2-13(23-20-15(10-35-23)29-4-7-32-20)18-17(12(1)22-19-14(9-34-22)28-3-6-31-19)26-25(27-18)24-21-16(11-36-24)30-5-8-33-21/h1-2,9-11H,3-8H2,(H,26,27).
What are the key properties of 2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole?
2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole has a molecular weight of 538.63 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole is sourced from PubChem (CID 102263991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).