1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indazole;1H-indole

C45H36N6OS2 — CID 159214493

IUPAC1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indazole;1H-indole
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NS/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7/h1-6,9H;2*1-6H;2*1-5H,(H,8,9);1-5H
InChIKeyKQWXQPKJJCNUQR-UHFFFAOYSA-N
MW740.96 g/mol
LogP12.92
Rot. Bonds

About 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indazole;1H-indole

1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indazole;1H-indole (PubChem CID 159214493) has the molecular formula C45H36N6OS2 and a molecular weight of 740.96 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indazole;1H-indole.

Molecular Properties

Compound Name1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indazole;1H-indole
PubChem CID159214493
Molecular FormulaC45H36N6OS2
Molecular Weight740.96 g/mol
Exact Mass740.24
IUPAC Name1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indazole;1H-indole
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NS/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7/h1-6,9H;2*1-6H;2*1-5H,(H,8,9);1-5H
InChIKeyKQWXQPKJJCNUQR-UHFFFAOYSA-N
XLogP12.92
TPSA99.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.96
LogP ≤ 512.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone
CID 162272411
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline
CID 68641188
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole
CID 69368831
2-[2-(furan-2-yl)-1-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-5-pyrrolidin-1-yl-3-thiophen-2-yl-2H-pyridin-4-yl]-1,3-thiazole
CID 91088625
4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline
CID 123167562
5-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-1-(7H-purin-2-yl)-4-(1H-pyrazol-3-yl)-9H-carbazole
CID 140969703
2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole
CID 140979667
2-[3-(1-benzofuran-2-yl)-1-(1H-imidazol-2-yl)-4-pyrrolidin-1-yl-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-2H-pyridin-2-yl]-1,3-benzothiazole
CID 140992395
2-[3-(1-benzofuran-2-yl)-2-(2-benzofuran-1-yl)-5-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole
CID 141002671
2-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-1,3-benzothiazole
CID 141018503
1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole
CID 141041363

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indazole;1H-indole?
The IUPAC name of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indazole;1H-indole (CID 159214493) is 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indazole;1H-indole.
What is the SMILES notation for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indazole;1H-indole?
The canonical SMILES for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indazole;1H-indole is c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indazole;1H-indole?
The InChIKey is KQWXQPKJJCNUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NS/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7/h1-6,9H;2*1-6H;2*1-5H,(H,8,9);1-5H.
What are the key properties of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indazole;1H-indole?
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indazole;1H-indole has a molecular weight of 740.96 g/mol, XLogP of 12.92, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indazole;1H-indole is sourced from PubChem (CID 159214493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).