1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;1H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline

C95H123N11O3S2 — CID 158086747

IUPAC1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;1H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline
SMILESC1=Cc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)OCC2.c1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCC2.c1cnc2c(c1)N=NC2.c1ncc2ccoc2n1
InChIInChI=1S/C9H7N.C9H8.C8H9N.C8H7N.C8H6S.C7H7NO.C7H5NO.C7H5NS.C6H5N3.C6H4N2O.10C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;2*1-2-4-8-7(3-1)5-6-9-8;1-3-8-5-7-6(1)2-4-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)4-8-9-5;1-2-9-6-5(1)3-7-4-8-6;10*1-2/h1-7H;1-6H,7H2;2,4,6H,1,3,5H2;1-6,9H;1-6H;1,3,5H,2,4H2;2*1-5H;1-3H,4H2;1-4H;10*1-2H3
InChIKeyFNPJJTVXEPFDTA-UHFFFAOYSA-N
MW1531.24 g/mol
LogP29.43
Rot. Bonds

About 1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;1H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline

1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;1H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline (PubChem CID 158086747) has the molecular formula C95H123N11O3S2 and a molecular weight of 1531.24 g/mol. Its IUPAC name is 1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;1H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline.

Molecular Properties

Compound Name1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;1H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline
PubChem CID158086747
Molecular FormulaC95H123N11O3S2
Molecular Weight1531.24 g/mol
Exact Mass1529.93
IUPAC Name1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;1H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline
SMILESC1=Cc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)OCC2.c1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCC2.c1cnc2c(c1)N=NC2.c1ncc2ccoc2n1
InChIInChI=1S/C9H7N.C9H8.C8H9N.C8H7N.C8H6S.C7H7NO.C7H5NO.C7H5NS.C6H5N3.C6H4N2O.10C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;2*1-2-4-8-7(3-1)5-6-9-8;1-3-8-5-7-6(1)2-4-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)4-8-9-5;1-2-9-6-5(1)3-7-4-8-6;10*1-2/h1-7H;1-6H,7H2;2,4,6H,1,3,5H2;1-6,9H;1-6H;1,3,5H,2,4H2;2*1-5H;1-3H,4H2;1-4H;10*1-2H3
InChIKeyFNPJJTVXEPFDTA-UHFFFAOYSA-N
XLogP29.43
TPSA179.14 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001531.24
LogP ≤ 529.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;1H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline with MolForge

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Related Compounds

2,4-dimethylfuro[3,2-c]pyridine;1,2-dimethylimidazole;1,4-dimethylimidazole;2,5-dimethyl-1H-imidazole;1,4-dimethylindole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1H-pyrrolo[3,2-c]pyridine;1-methylbenzotriazole;4-methylfuro[3,2-c]pyridine;7-methylfuro[2,3-c]pyridine;2-methyl-1H-imidazole;4-methyl-1H-indazole;1-methylisoquinoline;2-methyl-3-prop-1-enylpyridine;4-methylthieno[2,3-d]pyrimidine;4-methyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 157451853
1-cyclohexyl-3-propan-2-ylbenzene;1-cyclopentyl-3-propan-2-ylbenzene;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;1-(2-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-3-(trifluoromethyl)pyridine
CID 157464689
benzene-1,2-dicarbonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,2-bis(trifluoromethyl)benzene;5H-cyclopenta[c]pyridine;3H-indazole;isoindole-1,3-dione;4H-naphthalen-1-one;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2-phenyl-1,3-benzoxazole;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyridazine;quinazoline;1,2,3-tris(trifluoromethyl)benzene
CID 157751392
benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline
CID 158538440
2-(1-benzothiophen-2-yl)pyridine;2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorophenyl)-4-methoxypyridine;2-(2,4-difluorophenyl)pyridine;4,7-diphenylbenzo[h]quinoline;9-ethyl-2-(1-phenylbenzimidazol-2-yl)carbazole;2-(5-methylthiophen-2-yl)pyridine;2-naphthalen-1-yl-1,3-benzoxazole;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine
CID 160694799
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
1-cyclopentyl-3-propan-2-ylbenzene;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 161044231
2,4-dimethylfuro[3,2-c]pyridine;1,2-dimethylimidazole;1,4-dimethylimidazole;2,5-dimethyl-1H-imidazole;1,4-dimethylindole;2,4-dimethyl-1H-indole;3,5-dimethyl-1,2,4-oxadiazole;2,4-dimethyl-1H-pyrrolo[3,2-c]pyridine;3-ethenyl-2-methylpyridine;5-fluoro-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;1-methylbenzotriazole;4-methylfuro[3,2-c]pyridine;7-methylfuro[2,3-c]pyridine;5-methylimidazo[1,2-c]pyrimidine;2-methyl-1H-imidazole;4-methyl-1H-indole;1-methylisoquinoline;4-(1-methylisoquinolin-3-yl)morpholine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methylquinazoline;4-(4-methylquinazolin-2-yl)morpholine;4-methylthieno[2,3-d]pyrimidine;4-methyl-2-(trifluoromethyl)-1H-indole;4-methyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 161326481
2,4-dimethylfuro[3,2-c]pyridine;1,2-dimethylimidazole;2,5-dimethyl-1H-imidazole;1,4-dimethylindole;2,4-dimethyl-1H-pyrrolo[3,2-c]pyridine;5-fluoro-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;methane;4-methylfuro[3,2-c]pyridine;4-methyl-1H-indole;1-methylisoquinoline;4-(1-methylisoquinolin-3-yl)morpholine;7-methyl-[1,2]oxazolo[5,4-c]pyridine;2-methyl-3-prop-1-enylpyridine;4-methylquinazoline;4-(4-methylquinazolin-2-yl)morpholine;4-methylthieno[2,3-d]pyrimidine;4-methyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 161865812
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
3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one
CID 135984016
2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole
CID 140988242

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;1H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline?
The IUPAC name of 1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;1H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline (CID 158086747) is 1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;1H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline.
What is the SMILES notation for 1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;1H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline?
The canonical SMILES for 1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;1H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline is C1=Cc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)OCC2.c1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCC2.c1cnc2c(c1)N=NC2.c1ncc2ccoc2n1.
What is the InChIKey of 1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;1H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline?
The InChIKey is FNPJJTVXEPFDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C9H8.C8H9N.C8H7N.C8H6S.C7H7NO.C7H5NO.C7H5NS.C6H5N3.C6H4N2O.10C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;2*1-2-4-8-7(3-1)5-6-9-8;1-3-8-5-7-6(1)2-4-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)4-8-9-5;1-2-9-6-5(1)3-7-4-8-6;10*1-2/h1-7H;1-6H,7H2;2,4,6H,1,3,5H2;1-6,9H;1-6H;1,3,5H,2,4H2;2*1-5H;1-3H,4H2;1-4H;10*1-2H3.
What are the key properties of 1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;1H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline?
1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;1H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline has a molecular weight of 1531.24 g/mol, XLogP of 29.43, 0 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;1H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline is sourced from PubChem (CID 158086747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).