ethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline

C100H145N13O5S — CID 158189176

IUPACethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CCc1ccc2c(c1)CC(=O)N2.CCc1ccc2c(c1)OCC(=O)N2.CCc1ccc2c(c1)OCCO2.CCc1ccc2nc[nH]c2c1.CCc1ccc2nccnc2c1.CCc1ccc2scnc2c1.CCc1cccnc1.CCc1cnc2[nH]ccc2c1.CCc1cnc2[nH]ncc2c1
InChIInChI=1S/C10H10N2.C10H11NO2.C10H11NO.C10H12O2.2C9H10N2.C9H9NS.C8H9N3.C7H9N.9C2H6/c1-2-8-3-4-9-10(7-8)12-6-5-11-9;1-2-7-3-4-8-9(5-7)13-6-10(12)11-8;1-2-7-3-4-9-8(5-7)6-10(12)11-9;1-2-8-3-4-9-10(7-8)12-6-5-11-9;1-2-7-5-8-3-4-10-9(8)11-6-7;1-2-7-3-4-8-9(5-7)11-6-10-8;1-2-7-3-4-9-8(5-7)10-6-11-9;1-2-6-3-7-5-10-11-8(7)9-4-6;1-2-7-4-3-5-8-6-7;9*1-2/h3-7H,2H2,1H3;3-5H,2,6H2,1H3,(H,11,12);3-5H,2,6H2,1H3,(H,11,12);3-4,7H,2,5-6H2,1H3;2*3-6H,2H2,1H3,(H,10,11);3-6H,2H2,1H3;3-5H,2H2,1H3,(H,9,10,11);3-6H,2H2,1H3;9*1-2H3
InChIKeyFZNKKONVQFVYLO-UHFFFAOYSA-N
MW1641.41 g/mol
LogP27.05
Rot. Bonds9

About ethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline

ethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline (PubChem CID 158189176) has the molecular formula C100H145N13O5S and a molecular weight of 1641.41 g/mol. Its IUPAC name is ethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline.

Molecular Properties

Compound Nameethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline
PubChem CID158189176
Molecular FormulaC100H145N13O5S
Molecular Weight1641.41 g/mol
Exact Mass1640.12
IUPAC Nameethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CCc1ccc2c(c1)CC(=O)N2.CCc1ccc2c(c1)OCC(=O)N2.CCc1ccc2c(c1)OCCO2.CCc1ccc2nc[nH]c2c1.CCc1ccc2nccnc2c1.CCc1ccc2scnc2c1.CCc1cccnc1.CCc1cnc2[nH]ccc2c1.CCc1cnc2[nH]ncc2c1
InChIInChI=1S/C10H10N2.C10H11NO2.C10H11NO.C10H12O2.2C9H10N2.C9H9NS.C8H9N3.C7H9N.9C2H6/c1-2-8-3-4-9-10(7-8)12-6-5-11-9;1-2-7-3-4-8-9(5-7)13-6-10(12)11-8;1-2-7-3-4-9-8(5-7)6-10(12)11-9;1-2-8-3-4-9-10(7-8)12-6-5-11-9;1-2-7-5-8-3-4-10-9(8)11-6-7;1-2-7-3-4-8-9(5-7)11-6-10-8;1-2-7-3-4-9-8(5-7)10-6-11-9;1-2-6-3-7-5-10-11-8(7)9-4-6;1-2-7-4-3-5-8-6-7;9*1-2/h3-7H,2H2,1H3;3-5H,2,6H2,1H3,(H,11,12);3-5H,2,6H2,1H3,(H,11,12);3-4,7H,2,5-6H2,1H3;2*3-6H,2H2,1H3,(H,10,11);3-6H,2H2,1H3;3-5H,2H2,1H3,(H,9,10,11);3-6H,2H2,1H3;9*1-2H3
InChIKeyFZNKKONVQFVYLO-UHFFFAOYSA-N
XLogP27.05
TPSA236.38 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001641.41
LogP ≤ 527.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze ethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline with MolForge

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Launch Full Analysis

Related Compounds

CID 161147666
CID 161147666
3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;7-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-quinazolin-2-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
CID 162179074
3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;7-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-quinazolin-2-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
CID 162218135
3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
CID 157050923
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
bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1-benzofuran);5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[2,3-b]pyridine;5-tert-butylfuro[3,2-b]pyridine;6-tert-butylimidazo[1,2-a]pyridine;7-tert-butylimidazo[1,2-a]pyridine;6-tert-butylimidazo[1,2-a]pyrimidine;6-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-2H-indene;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);5-tert-butyl-1H-pyrrolo[3,2-b]pyridine;6-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine
CID 157132695
3-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide
CID 157145058
tert-butylbenzene;2-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzoxazole;2-tert-butylcyclopenta-1,3-diene;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-3H-imidazo[4,5-c]pyridine;2-tert-butyl-1H-imidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butylpyrazine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;5-tert-butyl-1,3-thiazole;2-tert-butyl-[1,3]thiazolo[4,5-c]pyridine;3-tert-butylthiophene;2-tert-butyl-1,3,5-triazine;2,2-dimethylpropylbenzene;ethane
CID 157153880
bis(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;5-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;1-(3-propan-2-ylphenyl)imidazole;1-(3-propan-2-ylphenyl)pyrazole;3-(3-propan-2-ylphenyl)pyridine;1-(3-propan-2-ylphenyl)tetrazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;4-(3-propan-2-ylphenyl)-1,2,4-triazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one
CID 157187726
tert-butylbenzene;6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylfuran;6-tert-butyl-1H-imidazo[4,5-b]pyridine;bis(5-tert-butyl-1H-indazole);2-tert-butyl-1H-indene;5-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;6-tert-butylisoquinoline;6-tert-butyl-2H-isoquinolin-1-one;2-tert-butylpyrazine;4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazolo[3,4-b]pyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;5-tert-butyl-1H-pyrrolo[2,3-b]pyridine;6-tert-butylquinoline;4-tert-butyl-1,3-thiazole
CID 157282486
bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1-benzofuran);5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[2,3-b]pyridine;6-tert-butylimidazo[1,2-a]pyridine;7-tert-butylimidazo[1,2-a]pyridine;6-tert-butylimidazo[1,2-a]pyrimidine;5-tert-butyl-2H-indene;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);5-tert-butyl-1H-pyrrolo[3,2-b]pyridine;6-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine
CID 157309593
bis(2-methyl-1H-benzimidazole);5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-1H-indole;3-methyl-1H-indole;5-methylisoquinoline;8-methylisoquinoline;2-methylnaphthalene;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(3-methylquinoline);4-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-1,3,5-triazine;toluene
CID 157388765

Frequently Asked Questions

What is the IUPAC name of ethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline?
The IUPAC name of ethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline (CID 158189176) is ethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline.
What is the SMILES notation for ethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline?
The canonical SMILES for ethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CCc1ccc2c(c1)CC(=O)N2.CCc1ccc2c(c1)OCC(=O)N2.CCc1ccc2c(c1)OCCO2.CCc1ccc2nc[nH]c2c1.CCc1ccc2nccnc2c1.CCc1ccc2scnc2c1.CCc1cccnc1.CCc1cnc2[nH]ccc2c1.CCc1cnc2[nH]ncc2c1.
What is the InChIKey of ethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline?
The InChIKey is FZNKKONVQFVYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2.C10H11NO2.C10H11NO.C10H12O2.2C9H10N2.C9H9NS.C8H9N3.C7H9N.9C2H6/c1-2-8-3-4-9-10(7-8)12-6-5-11-9;1-2-7-3-4-8-9(5-7)13-6-10(12)11-8;1-2-7-3-4-9-8(5-7)6-10(12)11-9;1-2-8-3-4-9-10(7-8)12-6-5-11-9;1-2-7-5-8-3-4-10-9(8)11-6-7;1-2-7-3-4-8-9(5-7)11-6-10-8;1-2-7-3-4-9-8(5-7)10-6-11-9;1-2-6-3-7-5-10-11-8(7)9-4-6;1-2-7-4-3-5-8-6-7;9*1-2/h3-7H,2H2,1H3;3-5H,2,6H2,1H3,(H,11,12);3-5H,2,6H2,1H3,(H,11,12);3-4,7H,2,5-6H2,1H3;2*3-6H,2H2,1H3,(H,10,11);3-6H,2H2,1H3;3-5H,2H2,1H3,(H,9,10,11);3-6H,2H2,1H3;9*1-2H3.
What are the key properties of ethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline?
ethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline has a molecular weight of 1641.41 g/mol, XLogP of 27.05, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethyl-1H-benzimidazole;5-ethyl-1,3-benzothiazole;7-ethyl-4H-1,4-benzoxazin-3-one;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-1,3-dihydroindol-2-one;5-ethyl-1H-pyrazolo[5,4-b]pyridine;3-ethylpyridine;5-ethyl-1H-pyrrolo[2,3-b]pyridine;6-ethylquinoxaline is sourced from PubChem (CID 158189176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).