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

C74H62N6O6S4 — CID 158360017

IUPAC1H-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
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2.c1ccc2occc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1
InChIInChI=1S/C8H7N.C8H8O.C8H6O.C8H6S.2C7H6N2.C7H5NO.C7H6O2.C7H6OS.C7H6S2/c4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-7-6(3-1)8-5-9-7/h1-6,9H;1-4H,5-6H2;2*1-6H;2*1-5H,(H,8,9);1-5H;3*1-4H,5H2
InChIKeyGTIWILBQKQORTM-UHFFFAOYSA-N
MW1259.61 g/mol
LogP20.46
Rot. Bonds

About 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

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 (PubChem CID 158360017) has the molecular formula C74H62N6O6S4 and a molecular weight of 1259.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1H-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
PubChem CID158360017
Molecular FormulaC74H62N6O6S4
Molecular Weight1259.61 g/mol
Exact Mass1258.36
IUPAC Name1H-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
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2.c1ccc2occc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1
InChIInChI=1S/C8H7N.C8H8O.C8H6O.C8H6S.2C7H6N2.C7H5NO.C7H6O2.C7H6OS.C7H6S2/c4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-7-6(3-1)8-5-9-7/h1-6,9H;1-4H,5-6H2;2*1-6H;2*1-5H,(H,8,9);1-5H;3*1-4H,5H2
InChIKeyGTIWILBQKQORTM-UHFFFAOYSA-N
XLogP20.46
TPSA149.24 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.61
LogP ≤ 520.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
3-[1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-1-(9H-carbazol-1-yl)-1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-5-(1,3-thiazol-2-yl)-2-thiophen-2-yl-3H-1,2-thiazol-4-yl]-1,2-oxazole
CID 141434046
1H-benzimidazole;1-benzofuran;1-benzothiophene;1,2-benzoxazole;2,1-benzoxazole;furan;1H-indazole;1H-indole;undecakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-yl-1,3-benzoxazole;1,2,4-thiadiazole
CID 157208846
2-benzofuran;2H-chromene;cinnoline;furan;1H-imidazole;1H-indazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,8-naphthyridine;1,2-oxazole;phenoxathiine;phthalazine;7H-purine;2H-pyran;pyrazine;pyrazino[2,3-b]pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;quinazoline;quinoline;4H-quinolizine;quinoxaline;thianthrene;1,2-thiazole;thiophene;9H-xanthene
CID 157304081
azane;bis(1H-benzimidazole);bis(1-benzofuran);bis(1,2-benzothiazole);bis(1,3-benzothiazole);bis(1-benzothiophene);bis(1,2-benzoxazole);bis(1,3-benzoxazole);octadecakis(2,2-dimethylpropane);ethane;bis(1H-indazole);bis(1H-indole)
CID 157415310
1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine
CID 157481584
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
1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;1,2-oxazole;pyrazine;pyridazine;pyrimidine;quinoline;1,2-thiazole
CID 157702801
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
acridine;1H-benzimidazole;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;9H-carbazole;1H-indazole;1H-indole;2H-isoindole;isoquinoline;phenanthridine;quinoline
CID 157887719
4aH-carbazole;acridine;2-benzofuran;9H-carbazole;2H-chromene;cinnoline;furan;1H-imidazole;1H-indazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1H-perimidine;phenanthridine;phenoxathiine;phthalazine;2H-pyran;pyrazine;pyrazino[2,3-b]pyrazine;1H-pyrazole;1H-pyrazolo[4,3-d]pyrimidine;pyridazine;pyridine;9H-pyrido[3,4-b]indole;pyrimidine;1H-pyrrole;2H-pyrrole;quinazoline;quinoline;4H-quinolizine;quinoxaline;thianthrene;1,2-thiazole;thiophene;9H-xanthene
CID 158038082

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2.c1ccc2occc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.
What is the InChIKey of 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?
The InChIKey is GTIWILBQKQORTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C8H8O.C8H6O.C8H6S.2C7H6N2.C7H5NO.C7H6O2.C7H6OS.C7H6S2/c4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-7-6(3-1)8-5-9-7/h1-6,9H;1-4H,5-6H2;2*1-6H;2*1-5H,(H,8,9);1-5H;3*1-4H,5H2.
What are the key properties of 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?
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 has a molecular weight of 1259.61 g/mol, XLogP of 20.46, 0 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158360017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).