bis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole

C74H62N6O5S5 — CID 159174920

IUPACbis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1
InChIInChI=1S/C8H7N.C8H8O.C8H6O.C8H6S.2C7H6N2.C7H5NO.2C7H6OS.C7H6S2/c4*1-2-4-8-7(3-1)5-6-9-8;6*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
InChIKeyKMDQOPJYUJTADH-UHFFFAOYSA-N
MW1275.68 g/mol
LogP21.18
Rot. Bonds

About bis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole

bis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole (PubChem CID 159174920) has the molecular formula C74H62N6O5S5 and a molecular weight of 1275.68 g/mol. Its IUPAC name is bis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole.

Molecular Properties

Compound Namebis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole
PubChem CID159174920
Molecular FormulaC74H62N6O5S5
Molecular Weight1275.68 g/mol
Exact Mass1274.34
IUPAC Namebis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1
InChIInChI=1S/C8H7N.C8H8O.C8H6O.C8H6S.2C7H6N2.C7H5NO.2C7H6OS.C7H6S2/c4*1-2-4-8-7(3-1)5-6-9-8;6*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
InChIKeyKMDQOPJYUJTADH-UHFFFAOYSA-N
XLogP21.18
TPSA140.01 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.68
LogP ≤ 521.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze bis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole
CID 69368831
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole
CID 70103853
2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-2-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole
CID 141151189
1-benzothiophene;1,3-benzoxazole;imidazo[1,5-a]pyridine;1H-indole
CID 144467569
2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione
CID 157074433
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
1H-benzimidazole;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;octakis(2-methylpropane)
CID 157244066
acridine;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indole;isoquinoline;1,3-oxazole;pyrazine;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157252834
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5,6-dihydro-4H-cyclopenta[d][1,3]oxazole;5,6-dihydrothieno[3,2-d][1,3]thiazole;ethane;1H-indazole;1H-indene;1H-indole;1,4,5,6-tetrahydrocyclopenta[d]imidazole
CID 157328189
4,6-difluoro-5-iodo-1H-benzimidazole;5,7-difluoro-6-iodo-1-benzofuran;5,7-difluoro-6-iodo-1,3-benzoxazole;4,6-difluoro-5-iodo-1H-indole;6-iodo-1H-benzimidazole;6-iodo-1-benzofuran;6-iodo-1,3-benzoxazole;5-iodo-1H-indole
CID 157334052
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine
CID 157375660

Frequently Asked Questions

What is the IUPAC name of bis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole?
The IUPAC name of bis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole (CID 159174920) is bis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole.
What is the SMILES notation for bis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole?
The canonical SMILES for bis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole is c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.
What is the InChIKey of bis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole?
The InChIKey is KMDQOPJYUJTADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C8H8O.C8H6O.C8H6S.2C7H6N2.C7H5NO.2C7H6OS.C7H6S2/c4*1-2-4-8-7(3-1)5-6-9-8;6*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 bis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole?
bis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole has a molecular weight of 1275.68 g/mol, XLogP of 21.18, 0 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole is sourced from PubChem (CID 159174920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).