1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine

C44H37N5O5S — CID 158542721

IUPAC1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine
SMILESc1ccc2[nH]cnc2c1.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2n[nH]nc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C8H8O2.C8H6O.C8H6S.C7H6N2.C7H6O2.C6H5N3/c1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6/h1-4H,5-6H2;2*1-6H;1-5H,(H,8,9);1-4H,5H2;1-4H,(H,7,8,9)
InChIKeyHOSNOHNIKSMLPO-UHFFFAOYSA-N
MW747.88 g/mol
LogP10.73
Rot. Bonds

About 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine

1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine (PubChem CID 158542721) has the molecular formula C44H37N5O5S and a molecular weight of 747.88 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine
PubChem CID158542721
Molecular FormulaC44H37N5O5S
Molecular Weight747.88 g/mol
Exact Mass747.25
IUPAC Name1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine
SMILESc1ccc2[nH]cnc2c1.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2n[nH]nc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C8H8O2.C8H6O.C8H6S.C7H6N2.C7H6O2.C6H5N3/c1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6/h1-4H,5-6H2;2*1-6H;1-5H,(H,8,9);1-4H,5H2;1-4H,(H,7,8,9)
InChIKeyHOSNOHNIKSMLPO-UHFFFAOYSA-N
XLogP10.73
TPSA120.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.88
LogP ≤ 510.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
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CID 68641188
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole
CID 69368831
1H-benzimidazole;1-benzofuran;1-benzothiophene
CID 69493929
1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;5-methyl-1,3-benzodioxole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene
CID 157515258
1,3-benzodioxole;bis(1-benzofuran);bis(1-benzothiophene);bis(imidazo[1,2-a]pyridine);tris(1H-indole);pentadecakis(2-methylpropane);bis(4,5,6,7-tetrahydro-1-benzofuran);bis(4,5,6,7-tetrahydro-1H-indole);[1,2,4]triazolo[4,3-a]pyridine
CID 157552619
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;ethane;2-methyl-2,3-dihydro-1-benzofuran
CID 157621366
1H-benzimidazole;1-benzofuran;1-benzothiophene;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine
CID 157711458
bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole
CID 157876958
1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indazole;1H-indole
CID 158223535
1H-benzimidazole;1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,2-benzoxazole;2,3-dihydro-1-benzofuran;1H-indazole;1H-indole
CID 158360017
benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;5-methyl-1,3-benzodioxole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene
CID 158645114

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine (CID 158542721) is 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine is c1ccc2[nH]cnc2c1.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2n[nH]nc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine?
The InChIKey is HOSNOHNIKSMLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C8H6O.C8H6S.C7H6N2.C7H6O2.C6H5N3/c1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6/h1-4H,5-6H2;2*1-6H;1-5H,(H,8,9);1-4H,5H2;1-4H,(H,7,8,9).
What are the key properties of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine?
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine has a molecular weight of 747.88 g/mol, XLogP of 10.73, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1-benzothiophene;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 158542721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).