1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;isoquinoline;methane;1,8-naphthyridine;phthalazine;pteridine;pyrazine;pyridine;quinazoline;quinoline;quinoxaline;thiophene

C188H168N26O9S7 — CID 158768270

IUPAC1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;isoquinoline;methane;1,8-naphthyridine;phthalazine;pteridine;pyrazine;pyridine;quinazoline;quinoline;quinoxaline;thiophene
SMILESC.C.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)SCCS2.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccsc1.c1cnc2ncccc2c1.c1cnc2ncncc2n1.c1cnccn1
InChIInChI=1S/2C9H7N.C9H10O.C9H10S.5C8H6N2.C8H7N.C8H8O2.C8H8OS.C8H8O.C8H6O.C8H8S2.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C7H6O2.C6H4N4.C5H5N.C4H4N2.C4H4S.2CH4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-4-8-7(3-1)5-6-9-8;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;1-2-4-8-7(3-1)9-5-6-10-8;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;3*1-2-4-7-6(3-1)8-5-9-7;1-2-9-6-5(8-1)3-7-4-10-6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-4-5-3-1;;/h2*1-7H;2*1-2,4,6H,3,5,7H2;5*1-6H;1-6,9H;2*1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;2*1-5H,(H,8,9);2*1-5H;1-4H,5H2;1-4H;1-5H;1-4H;1-4H;2*1H4
InChIKeyIPNOVRHWBJKZHF-UHFFFAOYSA-N
MW3160.05 g/mol
LogP46.66
Rot. Bonds

About 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;isoquinoline;methane;1,8-naphthyridine;phthalazine;pteridine;pyrazine;pyridine;quinazoline;quinoline;quinoxaline;thiophene

1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;isoquinoline;methane;1,8-naphthyridine;phthalazine;pteridine;pyrazine;pyridine;quinazoline;quinoline;quinoxaline;thiophene (PubChem CID 158768270) has the molecular formula C188H168N26O9S7 and a molecular weight of 3160.05 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;isoquinoline;methane;1,8-naphthyridine;phthalazine;pteridine;pyrazine;pyridine;quinazoline;quinoline;quinoxaline;thiophene.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;isoquinoline;methane;1,8-naphthyridine;phthalazine;pteridine;pyrazine;pyridine;quinazoline;quinoline;quinoxaline;thiophene
PubChem CID158768270
Molecular FormulaC188H168N26O9S7
Molecular Weight3160.05 g/mol
Exact Mass3157.15
IUPAC Name1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;isoquinoline;methane;1,8-naphthyridine;phthalazine;pteridine;pyrazine;pyridine;quinazoline;quinoline;quinoxaline;thiophene
SMILESC.C.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)SCCS2.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccsc1.c1cnc2ncccc2c1.c1cnc2ncncc2n1.c1cnccn1
InChIInChI=1S/2C9H7N.C9H10O.C9H10S.5C8H6N2.C8H7N.C8H8O2.C8H8OS.C8H8O.C8H6O.C8H8S2.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C7H6O2.C6H4N4.C5H5N.C4H4N2.C4H4S.2CH4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-4-8-7(3-1)5-6-9-8;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;1-2-4-8-7(3-1)9-5-6-10-8;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;3*1-2-4-7-6(3-1)8-5-9-7;1-2-9-6-5(8-1)3-7-4-10-6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-4-5-3-1;;/h2*1-7H;2*1-2,4,6H,3,5,7H2;5*1-6H;1-6,9H;2*1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;2*1-5H,(H,8,9);2*1-5H;1-4H,5H2;1-4H;1-5H;1-4H;1-4H;2*1H4
InChIKeyIPNOVRHWBJKZHF-UHFFFAOYSA-N
XLogP46.66
TPSA434.73 Ų
H-Bond Donors3
H-Bond Acceptors39
Rotatable Bonds
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003160.05
LogP ≤ 546.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1039

Analyze 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;isoquinoline;methane;1,8-naphthyridine;phthalazine;pteridine;pyrazine;pyridine;quinazoline;quinoline;quinoxaline;thiophene with MolForge

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Related Compounds

benzene;1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;1,2,4-benzotriazine;cinnoline;cyclopenta-1,3-diene;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;1,4-dimethoxybenzene;ethane;furan;bis(1H-indole);1-methylimidazole;1-methylindole;4-methylmorpholine;1-methylpiperidine;5-methylpyrimidine;morpholine;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;piperidine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;thiophene;triazine;1,3,5-triazine
CID 157051462
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 157243093
4-tert-butyl-2-methyl-1,3-thiazole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,2-dimethylbenzimidazole;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-4-phenyl-1,3-oxazole;2-methyl-5-phenyl-1,3-oxazole;5-methyl-1-phenyltetrazole;2-methyl-4-phenyl-1,3-thiazole;2-methyl-5-phenyl-1,3-thiazole;4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methyl]morpholine;5-methyl-3-phenyl-1H-1,2,4-triazole;2-methyl-5-(piperidin-1-ylmethyl)-1,3-thiazole;2-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;2-methyl-1,3-thiazole;4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine;4-[(2-methyl-1,3-thiazol-5-yl)methyl]morpholine
CID 157257748
benzene;1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;1,2,4-benzotriazine;cinnoline;cyclopenta-1,3-diene;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;ethane;furan;bis(1H-indole);1-methoxy-4-methylbenzene;1-methylimidazole;1-methylindole;bis(1-methylpiperidine);5-methylpyrimidine;morpholine;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;piperidine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;thiophene;1,2,4-triazine;1,3,5-triazine
CID 157327103
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-5,6-dimethyl-1H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;7-tert-butyl-6-methyl-1H-indazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 157437972
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;1,3-benzodioxole;tris(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;ethane;furan;bis(1H-indole);methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine
CID 157505301
benzene;1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;1,2,4-benzotriazine;cinnoline;cyclopenta-1,3-diene;dibenzofuran;dibenzothiophene;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;ethane;9H-fluorene;furan;bis(1H-indole);1-methylimidazole;1-methylindole;morpholine;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;piperidine;pyridine;pyrimidine;quinazoline;quinoline;thiane;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;thiophene;triazine;1,3,5-triazine
CID 157518381
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
5-(azepan-1-ylmethyl)-2-methyl-1,3-thiazole;4-tert-butyl-2-methyl-1,3-thiazole;2,2-difluoro-5-methyl-1,3-benzodioxole;1,2-dimethylbenzimidazole;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-4-phenyl-1,3-oxazole;2-methyl-5-phenyl-1,3-oxazole;5-methyl-1-phenyltetrazole;2-methyl-4-phenyl-1,3-thiazole;2-methyl-5-phenyl-1,3-thiazole;4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methyl]morpholine;5-methyl-3-phenyl-1H-1,2,4-triazole;2-methyl-5-(piperidin-1-ylmethyl)-1,3-thiazole;2-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;2-methyl-1,3-thiazole;4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine;4-[(2-methyl-1,3-thiazol-5-yl)methyl]morpholine
CID 158180810
CID 158239552
CID 158239552
benzene;1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;1,2,4-benzotriazine;cinnoline;cyclopenta-1,3-diene;dibenzofuran;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;ethane;9H-fluorene;furan;bis(1H-indole);1-methylimidazole;1-methylindole;morpholine;oxane;bis(1,3-oxazole);[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;piperidine;pyridine;pyrimidine;quinazoline;quinoline;thiane;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;thiophene;1,2,4-triazine;1,3,5-triazine
CID 158627228

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;isoquinoline;methane;1,8-naphthyridine;phthalazine;pteridine;pyrazine;pyridine;quinazoline;quinoline;quinoxaline;thiophene?
The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;isoquinoline;methane;1,8-naphthyridine;phthalazine;pteridine;pyrazine;pyridine;quinazoline;quinoline;quinoxaline;thiophene (CID 158768270) is 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;isoquinoline;methane;1,8-naphthyridine;phthalazine;pteridine;pyrazine;pyridine;quinazoline;quinoline;quinoxaline;thiophene.
What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;isoquinoline;methane;1,8-naphthyridine;phthalazine;pteridine;pyrazine;pyridine;quinazoline;quinoline;quinoxaline;thiophene?
The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;isoquinoline;methane;1,8-naphthyridine;phthalazine;pteridine;pyrazine;pyridine;quinazoline;quinoline;quinoxaline;thiophene is C.C.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)SCCS2.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccsc1.c1cnc2ncccc2c1.c1cnc2ncncc2n1.c1cnccn1.
What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;isoquinoline;methane;1,8-naphthyridine;phthalazine;pteridine;pyrazine;pyridine;quinazoline;quinoline;quinoxaline;thiophene?
The InChIKey is IPNOVRHWBJKZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.C9H10O.C9H10S.5C8H6N2.C8H7N.C8H8O2.C8H8OS.C8H8O.C8H6O.C8H8S2.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C7H6O2.C6H4N4.C5H5N.C4H4N2.C4H4S.2CH4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-4-8-7(3-1)5-6-9-8;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;1-2-4-8-7(3-1)9-5-6-10-8;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;3*1-2-4-7-6(3-1)8-5-9-7;1-2-9-6-5(8-1)3-7-4-10-6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-4-5-3-1;;/h2*1-7H;2*1-2,4,6H,3,5,7H2;5*1-6H;1-6,9H;2*1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;2*1-5H,(H,8,9);2*1-5H;1-4H,5H2;1-4H;1-5H;1-4H;1-4H;2*1H4.
What are the key properties of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;isoquinoline;methane;1,8-naphthyridine;phthalazine;pteridine;pyrazine;pyridine;quinazoline;quinoline;quinoxaline;thiophene?
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;isoquinoline;methane;1,8-naphthyridine;phthalazine;pteridine;pyrazine;pyridine;quinazoline;quinoline;quinoxaline;thiophene has a molecular weight of 3160.05 g/mol, XLogP of 46.66, 0 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;isoquinoline;methane;1,8-naphthyridine;phthalazine;pteridine;pyrazine;pyridine;quinazoline;quinoline;quinoxaline;thiophene is sourced from PubChem (CID 158768270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).