1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine

C111H157N15O5S2 — CID 157298590

IUPAC1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=C1NCc2ccccc21.O=c1[nH]c2ccccc2o1.O=c1[nH]c2ccccc2s1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2n[nH]nc2c1.c1ccc2occc2c1.c1ccc2scnc2c1.c1ccn2ccnc2c1.c1cnc2cn[nH]c2c1
InChIInChI=1S/C8H7NO.C8H7N.C8H6O.2C7H6N2.C7H5NO2.C7H5NOS.C7H5NS.2C6H5N3.10C4H10/c10-8-7-4-2-1-3-6(7)5-9-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)5-8-9-7;2*9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)4-8-9-5;1-2-4-6-5(3-1)7-9-8-6;10*1-4(2)3/h1-4H,5H2,(H,9,10);1-6,9H;2*1-6H;1-5H,(H,8,9);2*1-4H,(H,8,9);1-5H;1-4H,(H,8,9);1-4H,(H,7,8,9);10*4H,1-3H3
InChIKeyBBPZXRSLSPLLQO-UHFFFAOYSA-N
MW1845.71 g/mol
LogP31.97
Rot. Bonds

About 1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine

1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine (PubChem CID 157298590) has the molecular formula C111H157N15O5S2 and a molecular weight of 1845.71 g/mol. Its IUPAC name is 1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine.

Molecular Properties

Compound Name1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine
PubChem CID157298590
Molecular FormulaC111H157N15O5S2
Molecular Weight1845.71 g/mol
Exact Mass1844.19
IUPAC Name1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=C1NCc2ccccc21.O=c1[nH]c2ccccc2o1.O=c1[nH]c2ccccc2s1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2n[nH]nc2c1.c1ccc2occc2c1.c1ccc2scnc2c1.c1ccn2ccnc2c1.c1cnc2cn[nH]c2c1
InChIInChI=1S/C8H7NO.C8H7N.C8H6O.2C7H6N2.C7H5NO2.C7H5NOS.C7H5NS.2C6H5N3.10C4H10/c10-8-7-4-2-1-3-6(7)5-9-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)5-8-9-7;2*9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)4-8-9-5;1-2-4-6-5(3-1)7-9-8-6;10*1-4(2)3/h1-4H,5H2,(H,9,10);1-6,9H;2*1-6H;1-5H,(H,8,9);2*1-4H,(H,8,9);1-5H;1-4H,(H,8,9);1-4H,(H,7,8,9);10*4H,1-3H3
InChIKeyBBPZXRSLSPLLQO-UHFFFAOYSA-N
XLogP31.97
TPSA278.90 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001845.71
LogP ≤ 531.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine with MolForge

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Related Compounds

bis(1H-benzimidazole);1-benzofuran;1,3-benzothiazole;bis(1,3-benzoxazole);3-chloro-5-methylpyridine;3-chloropyridine;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;2,3-difluoropyridine;2,6-dimethoxypyridine;N,N-dimethylpyrimidin-2-amine;N-ethynyl-2-pyridin-4-ylethanamine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;imidazo[1,2-a]pyrimidine;2H-indene;bis(1H-indole);2-piperidin-1-ylpyridine;3-piperidin-1-ylpyridine;pyrazine;bis(pyridine);pyrimidine;2-pyrrolidin-1-yl-1,3-thiazole;1H-pyrrolo[3,2-b]pyridine;[1,2,4]triazolo[1,5-a]pyridine;4-(trifluoromethyl)pyridine
CID 159672532
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;quinazoline;quinoline;quinoxaline;2,2,3,3-tetrafluoro-1,4-benzodioxine
CID 160229436
10H-benzo[h]quinolin-10-ide;3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine;2-(3H-furan-3-id-2-yl)-1,3-benzothiazole;12H-phenanthro[9,10-b]pyridin-12-ide;2-phenyl-1H-benzimidazole;2-phenyl-1,3-benzoxazole;2-phenyl-1H-imidazole;1-phenylisoquinoline;2-phenyl-1,3-oxazole;2-phenylpyridine;2-phenylquinoline;2-phenyl-1,3-thiazole;2-(3H-thiophen-3-id-2-yl)-1,3-benzothiazole
CID 160998536
CID 161147666
CID 161147666
bis(1H-benzimidazole);bis(2H-benzimidazole);tris(1-benzofuran);1,3-benzothiazole;1-benzothiophene;bis(1,3-benzoxazole);2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;N,N-dimethylpyrimidin-2-amine;2-ethyl-6-methoxypyridine;N-ethynyl-2-pyridin-4-ylethanamine;bis(furo[2,3-b]pyridine);imidazo[1,2-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);2-methylideneindole;2-methyl-1,5-naphthyridine;1,5-naphthyridine;2-piperidin-1-ylpyridine;3-piperidin-1-ylpyridine;pyrazine;bis(pyridine);pyrimidine;2-pyrrolidin-1-yl-1,3-thiazole;1H-pyrrolo[3,2-b]pyridine;quinoline;[1,2,4]triazolo[1,5-a]pyridine
CID 162093117
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;6-tert-butylimidazo[1,2-a]pyridine;2-tert-butyl-1,5-naphthyridine;3-tert-butyl-1,5-naphthyridine;3-tert-butyl-1,7-naphthyridine;4-tert-butyl-1H-pyrazole;5-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylpyridine;4-tert-butyl-3H-pyrrole;3-tert-butylquinoline;6-tert-butylquinoline;5-tert-butyl-4H-triazole;2-(2,2-dimethylpropyl)pyridine;1-propan-2-ylpyrrolidine;2-propan-2-yl-3H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoro-N-(2,2,4-trimethylpentan-3-yl)acetamide
CID 165077137
2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole
CID 141209815
1-benzofuran;1-benzothiophene;furo[2,3-b]pyridine;furo[2,3-c]pyridazine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;bis(imidazo[1,2-a]pyrazine);imidazo[1,2-a]pyridine;imidazo[1,2-c]pyrimidine;1H-indole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;5H-pyrrolo[3,2-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine;thieno[2,3-b]pyridine;thieno[2,3-c]pyridazine;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;thieno[2,3-d]pyridazine
CID 157053356
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;cinnoline;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazo[4,5-b]pyridine;1H-indazole;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydrobenzo[g]quinoline;1,2,3,4-tetrahydrocinnoline;1,2,3,4-tetrahydroquinazoline;bis(1,2,3,4-tetrahydroquinoline)
CID 157055905
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1H-benzimidazole;4,5-dihydro-1,2-oxazole;ethane;furan;1H-imidazole;1H-indole;2-methyl-1,3,5-triazine;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine
CID 157067399
1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;pyrazolo[1,5-a]pyridine;1H-pyrazolo[3,4-b]pyrazine;1H-pyrazolo[4,5-b]pyridine;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[4,5-c]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-pyrazolo[3,4-d]pyrimidine;1H-pyrazolo[4,3-d]pyrimidine;5H-pyrrolo[2,3-b]pyrazine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[3,2-c]pyridine;2H-triazolo[4,5-b]pyrazine;2H-triazolo[4,5-b]pyridine;2H-triazolo[4,5-c]pyridine;2H-triazolo[4,5-d]pyrimidine
CID 157069338
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;methane;quinoline
CID 157072152

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine?
The IUPAC name of 1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine (CID 157298590) is 1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine.
What is the SMILES notation for 1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine?
The canonical SMILES for 1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=C1NCc2ccccc21.O=c1[nH]c2ccccc2o1.O=c1[nH]c2ccccc2s1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2n[nH]nc2c1.c1ccc2occc2c1.c1ccc2scnc2c1.c1ccn2ccnc2c1.c1cnc2cn[nH]c2c1.
What is the InChIKey of 1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine?
The InChIKey is BBPZXRSLSPLLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO.C8H7N.C8H6O.2C7H6N2.C7H5NO2.C7H5NOS.C7H5NS.2C6H5N3.10C4H10/c10-8-7-4-2-1-3-6(7)5-9-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)5-8-9-7;2*9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)4-8-9-5;1-2-4-6-5(3-1)7-9-8-6;10*1-4(2)3/h1-4H,5H2,(H,9,10);1-6,9H;2*1-6H;1-5H,(H,8,9);2*1-4H,(H,8,9);1-5H;1-4H,(H,8,9);1-4H,(H,7,8,9);10*4H,1-3H3.
What are the key properties of 1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine?
1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine has a molecular weight of 1845.71 g/mol, XLogP of 31.97, 0 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine is sourced from PubChem (CID 157298590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).