1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine

C334H549N33O8S2 — CID 167542956

IUPAC1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C1=COC=CC1.C1=COc2ccccc2C1.C1=Cc2ccccc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2c(c1)OCO2.CN1CC=C2C=CC=CC21.Cn1ccc2ccccc21.Cn1cnc2ccccc21.Cn1cnc2ccccc21.Cn1cnc2cncnc21.c1ccc2c(c1)OCCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccncc1.c1ccnnc1.c1cnc2ncncc2n1.c1cnc2ncnn2c1.c1cnccn1.c1cncnc1
InChIInChI=1S/C11H14O2.C10H8.C9H11N.C9H9N.3C9H7N.C9H8O.C9H8.2C8H8N2.C8H6N2.C8H8O2.C8H6O.C8H6S.C7H5NO.C7H5NS.C6H6N4.C6H4N4.C5H4N4.2C5H5N.C5H6O.25C5H12.3C4H4N2.19CH4/c1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-2-6-10-8-4-3-7-9(10)5-1;2*1-10-7-6-8-4-2-3-5-9(8)10;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-10-6-9-7-4-2-3-5-8(7)10;2*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-10-4-9-5-2-7-3-8-6(5)10;1-2-9-6-5(8-1)3-7-4-10-6;1-2-6-5-7-4-8-9(5)3-1;3*1-2-4-6-5-3-1;25*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;;;;;;;;;;;;;;;;;;;/h4-6H,7H2,1-3H3;1-8H;2-6,9H,7H2,1H3;2-7H,1H3;3*1-7H;1-4,6-7H,5H2;1-6H,7H2;2*2-6H,1H3;1-6H;1-4H,5-6H2;2*1-6H;2*1-5H;2-4H,1H3;1-4H;1-4H;2*1-5H;2-5H,1H2;25*1-4H3;3*1-4H;19*1H4
InChIKeyBKVHRIMJHYBUGC-UHFFFAOYSA-N
MW5219.42 g/mol
LogP105.20
Rot. Bonds

About 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine

1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 167542956) has the molecular formula C334H549N33O8S2 and a molecular weight of 5219.42 g/mol. Its IUPAC name is 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID167542956
Molecular FormulaC334H549N33O8S2
Molecular Weight5219.42 g/mol
Exact Mass5215.30
IUPAC Name1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C1=COC=CC1.C1=COc2ccccc2C1.C1=Cc2ccccc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2c(c1)OCO2.CN1CC=C2C=CC=CC21.Cn1ccc2ccccc21.Cn1cnc2ccccc21.Cn1cnc2ccccc21.Cn1cnc2cncnc21.c1ccc2c(c1)OCCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccncc1.c1ccnnc1.c1cnc2ncncc2n1.c1cnc2ncnn2c1.c1cnccn1.c1cncnc1
InChIInChI=1S/C11H14O2.C10H8.C9H11N.C9H9N.3C9H7N.C9H8O.C9H8.2C8H8N2.C8H6N2.C8H8O2.C8H6O.C8H6S.C7H5NO.C7H5NS.C6H6N4.C6H4N4.C5H4N4.2C5H5N.C5H6O.25C5H12.3C4H4N2.19CH4/c1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-2-6-10-8-4-3-7-9(10)5-1;2*1-10-7-6-8-4-2-3-5-9(8)10;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-10-6-9-7-4-2-3-5-8(7)10;2*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-10-4-9-5-2-7-3-8-6(5)10;1-2-9-6-5(8-1)3-7-4-10-6;1-2-6-5-7-4-8-9(5)3-1;3*1-2-4-6-5-3-1;25*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;;;;;;;;;;;;;;;;;;;/h4-6H,7H2,1-3H3;1-8H;2-6,9H,7H2,1H3;2-7H,1H3;3*1-7H;1-4,6-7H,5H2;1-6H,7H2;2*2-6H,1H3;1-6H;1-4H,5-6H2;2*1-6H;2*1-5H;2-4H,1H3;1-4H;1-4H;2*1-5H;2-5H,1H2;25*1-4H3;3*1-4H;19*1H4
InChIKeyBKVHRIMJHYBUGC-UHFFFAOYSA-N
XLogP105.20
TPSA457.06 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds
Heavy Atoms377
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005219.42
LogP ≤ 5105.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Analyze 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

acridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine
CID 167556807
3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene
CID 161427969
benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrano[3,2-b]pyridine;7,8-dihydro-5H-pyrano[4,3-b]pyridine;2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;naphthalene;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 167638344
1,3-benzothiazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyrazine;bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;isoquinoline;1-methylbenzimidazole;1-methylimidazo[4,5-b]pyridine;2-methylindazole;bis(1-methylindole);2-methylisoindole;2-methylpyrazolo[3,4-b]pyridine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[3,2-b]pyridine;naphthalene;1,5-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;[1,3]oxazolo[4,5-c]pyridine;1-propan-2-ylbenzimidazole;pyrazolo[1,5-a]pyridine;pyrido[2,3-c]pyridazine;pyrido[3,2-d]pyrimidine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-b]pyridine;[1,2,4]triazolo[1,5-a]pyrazine;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[1,5-a]pyrimidine
CID 163949208
azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene
CID 158931826
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;4H-imidazole;1H-indene;3H-indole;methane;naphthalene;1,5-naphthyridine;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;[1,3]oxazolo[4,5-b]pyridine;pyrazine;bis(pyridine);bis(pyrimidine);1H-pyrrole;2H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;[1,3]thiazolo[4,5-b]pyrazine;thieno[3,2-b]thiophene;thiophene
CID 159193094
benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;7H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrano[3,2-b]pyridine;7,8-dihydro-5H-pyrano[4,3-b]pyridine;2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine;furan;furo[2,3-b]pyridine;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;naphthalene;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 165033773
benzene;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;bis(1H-imidazole);1H-indazole;1H-indole;isoquinoline;(2-methylpropane);naphthalene;1,3,4-oxadiazole;bis(1,3-oxazole);pyrazine;tris(pyridine);pyrimidine;bis(1H-pyrrole);quinoline;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thiophene;bis(1H-1,2,4-triazole)
CID 167675884
benzene;1H-benzimidazole;1-benzofuran;2-benzofuran;benzo[h]quinoline;1,3-benzothiazole;2,1-benzothiazole;1-benzothiophene;2-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;bis(cyclopenta-1,3-diene);dibenzofuran;dibenzothiophene;9H-fluorene;furan;1H-indazole;1H-indene;1H-indole;2H-isoindole;naphthalene;phenanthrene;1,10-phenanthroline;pyrazine;pyridazine;pyridine;9H-pyrido[2,3-b]indole;pyrimidine;quinazoline;quinoline;quinoxaline;thiophene;1,3,5-triazine
CID 162129655
1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indene;9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;3H-pyrazolo[4,3-b]pyridine;quinoline
CID 165071013
8aH-[1,3,4]thiadiazolo[3,2-a]pyridine;benzene;bis(1H-benzimidazole);1-benzofuran;tris(1,3-benzothiazole);1-benzothiophene;bis(1,3-benzoxazole);cyclobutane;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;cyclopropane;furan;1H-imidazo[4,5-b]pyridine;1H-imidazole;1H-indole;isoquinoline;naphthalene;1,3,4-oxadiazole;bis(1,3-oxazole);1,3-oxazolidin-2-one;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[5,4-c]pyridine;oxolane;pyridazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(2H-pyrrole);pyrrolidine;pyrrolidin-2-one;quinazoline;quinoline;quinoxaline;1,2,4-thiadiazole;bis(1,3-thiazole);[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;thiophene;1,3,5-triazine;1H-1,2,4-triazole;2H-triazole
CID 159033858
tert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-2,3-dihydro-1H-indene;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;ethane
CID 159087796

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine (CID 167542956) is 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C1=COC=CC1.C1=COc2ccccc2C1.C1=Cc2ccccc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2c(c1)OCO2.CN1CC=C2C=CC=CC21.Cn1ccc2ccccc21.Cn1cnc2ccccc21.Cn1cnc2ccccc21.Cn1cnc2cncnc21.c1ccc2c(c1)OCCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccncc1.c1ccnnc1.c1cnc2ncncc2n1.c1cnc2ncnn2c1.c1cnccn1.c1cncnc1.
What is the InChIKey of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BKVHRIMJHYBUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C10H8.C9H11N.C9H9N.3C9H7N.C9H8O.C9H8.2C8H8N2.C8H6N2.C8H8O2.C8H6O.C8H6S.C7H5NO.C7H5NS.C6H6N4.C6H4N4.C5H4N4.2C5H5N.C5H6O.25C5H12.3C4H4N2.19CH4/c1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-2-6-10-8-4-3-7-9(10)5-1;2*1-10-7-6-8-4-2-3-5-9(8)10;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-10-6-9-7-4-2-3-5-8(7)10;2*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-10-4-9-5-2-7-3-8-6(5)10;1-2-9-6-5(8-1)3-7-4-10-6;1-2-6-5-7-4-8-9(5)3-1;3*1-2-4-6-5-3-1;25*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;;;;;;;;;;;;;;;;;;;/h4-6H,7H2,1-3H3;1-8H;2-6,9H,7H2,1H3;2-7H,1H3;3*1-7H;1-4,6-7H,5H2;1-6H,7H2;2*2-6H,1H3;1-6H;1-4H,5-6H2;2*1-6H;2*1-5H;2-4H,1H3;1-4H;1-4H;2*1-5H;2-5H,1H2;25*1-4H3;3*1-4H;19*1H4.
What are the key properties of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine?
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 5219.42 g/mol, XLogP of 105.20, 0 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 167542956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).