benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydroisoindol-1-one;3,4-dihydro-2H-isoquinolin-1-one;ethane;1H-imidazo[4,5-b]pyridine;bis(1H-indazole);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydroindole;1,6-naphthyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinazoline;quinoxaline;spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;thiophene

C256H415N27O11S2 — CID 160942714

IUPACbenzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydroisoindol-1-one;3,4-dihydro-2H-isoquinolin-1-one;ethane;1H-imidazo[4,5-b]pyridine;bis(1H-indazole);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydroindole;1,6-naphthyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinazoline;quinoxaline;spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;thiophene
SMILESC.C=C1Cc2ccccc2N1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1COc2ccccc2N1.O=C1NCCc2ccccc21.O=C1NCc2ccccc21.O=C1OC2(CCC2)n2c1cc1ccccc12.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccsc1.c1cnc2cc[nH]c2c1.c1cnc2ccncc2c1.c1cnc2nc[nH]c2c1
InChIInChI=1S/C13H11NO2.C9H9NO.C9H9N.C9H7N.3C8H6N2.C8H7NO2.C8H9NO.C8H7NO.C8H7N.C8H8O2.4C7H6N2.C7H5NS.C7H6O2.C6H5N3.C6H6.C5H5N.C4H4S.44C2H6.CH4/c15-12-11-8-9-4-1-2-5-10(9)14(11)13(16-12)6-3-7-13;11-9-8-4-2-1-3-7(8)5-6-10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-2-4-9-7-10-6-5-8(9)3-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;10-8-5-11-7-4-2-1-3-6(7)9-8;1-2-4-8-7(3-1)9-5-6-10-8;10-8-7-4-2-1-3-6(7)5-9-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-6-7(8-4-1)3-5-9-6;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)9-4-8-5;2*1-2-4-6-5-3-1;1-2-4-5-3-1;44*1-2;/h1-2,4-5,8H,3,6-7H2;1-4H,5-6H2,(H,10,11);2-5,10H,1,6H2;1-7H;3*1-6H;1-4H,5H2,(H,9,10);1-4,9H,5-6H2;1-4H,5H2,(H,9,10);1-6,9H;1-4H,5-6H2;1-5,9H;3*1-5H,(H,8,9);1-5H;1-4H,5H2;1-4H,(H,7,8,9);1-6H;1-5H;1-4H;44*1-2H3;1H4
InChIKeySUSDKYUOJAYHED-UHFFFAOYSA-N
MW4111.45 g/mol
LogP81.20
Rot. Bonds

About benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydroisoindol-1-one;3,4-dihydro-2H-isoquinolin-1-one;ethane;1H-imidazo[4,5-b]pyridine;bis(1H-indazole);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydroindole;1,6-naphthyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinazoline;quinoxaline;spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;thiophene

benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydroisoindol-1-one;3,4-dihydro-2H-isoquinolin-1-one;ethane;1H-imidazo[4,5-b]pyridine;bis(1H-indazole);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydroindole;1,6-naphthyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinazoline;quinoxaline;spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;thiophene (PubChem CID 160942714) has the molecular formula C256H415N27O11S2 and a molecular weight of 4111.45 g/mol. Its IUPAC name is benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydroisoindol-1-one;3,4-dihydro-2H-isoquinolin-1-one;ethane;1H-imidazo[4,5-b]pyridine;bis(1H-indazole);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydroindole;1,6-naphthyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinazoline;quinoxaline;spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;thiophene.

Molecular Properties

Compound Namebenzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydroisoindol-1-one;3,4-dihydro-2H-isoquinolin-1-one;ethane;1H-imidazo[4,5-b]pyridine;bis(1H-indazole);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydroindole;1,6-naphthyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinazoline;quinoxaline;spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;thiophene
PubChem CID160942714
Molecular FormulaC256H415N27O11S2
Molecular Weight4111.45 g/mol
Exact Mass4108.22
IUPAC Namebenzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydroisoindol-1-one;3,4-dihydro-2H-isoquinolin-1-one;ethane;1H-imidazo[4,5-b]pyridine;bis(1H-indazole);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydroindole;1,6-naphthyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinazoline;quinoxaline;spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;thiophene
SMILESC.C=C1Cc2ccccc2N1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1COc2ccccc2N1.O=C1NCCc2ccccc21.O=C1NCc2ccccc21.O=C1OC2(CCC2)n2c1cc1ccccc12.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccsc1.c1cnc2cc[nH]c2c1.c1cnc2ccncc2c1.c1cnc2nc[nH]c2c1
InChIInChI=1S/C13H11NO2.C9H9NO.C9H9N.C9H7N.3C8H6N2.C8H7NO2.C8H9NO.C8H7NO.C8H7N.C8H8O2.4C7H6N2.C7H5NS.C7H6O2.C6H5N3.C6H6.C5H5N.C4H4S.44C2H6.CH4/c15-12-11-8-9-4-1-2-5-10(9)14(11)13(16-12)6-3-7-13;11-9-8-4-2-1-3-7(8)5-6-10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-2-4-9-7-10-6-5-8(9)3-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;10-8-5-11-7-4-2-1-3-6(7)9-8;1-2-4-8-7(3-1)9-5-6-10-8;10-8-7-4-2-1-3-6(7)5-9-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-6-7(8-4-1)3-5-9-6;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)9-4-8-5;2*1-2-4-6-5-3-1;1-2-4-5-3-1;44*1-2;/h1-2,4-5,8H,3,6-7H2;1-4H,5-6H2,(H,10,11);2-5,10H,1,6H2;1-7H;3*1-6H;1-4H,5H2,(H,9,10);1-4,9H,5-6H2;1-4H,5H2,(H,9,10);1-6,9H;1-4H,5-6H2;1-5,9H;3*1-5H,(H,8,9);1-5H;1-4H,5H2;1-4H,(H,7,8,9);1-6H;1-5H;1-4H;44*1-2H3;1H4
InChIKeySUSDKYUOJAYHED-UHFFFAOYSA-N
XLogP81.20
TPSA486.06 Ų
H-Bond Donors11
H-Bond Acceptors31
Rotatable Bonds
Heavy Atoms296
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004111.45
LogP ≤ 581.20
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1031

Analyze benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydroisoindol-1-one;3,4-dihydro-2H-isoquinolin-1-one;ethane;1H-imidazo[4,5-b]pyridine;bis(1H-indazole);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydroindole;1,6-naphthyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinazoline;quinoxaline;spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;thiophene 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
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
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
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
CID 157053806
CID 157053806
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
1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole
CID 157073439
1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
CID 157077013
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);phthalazine;pyrazine;bis(pyridine);bis(pyrimidine);bis(1H-pyrrole);quinazoline;quinoline;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thiophene;bis(1H-1,2,4-triazole)
CID 157121845
benzene;1H-benzimidazole;1,3-dihydrobenzimidazol-2-one;2,3-dihydro-1-benzofuran;(2,2-dimethylpropane);furan;imidazo[1,2-a]pyridine;bis(imidazo[1,2-b]pyridazine);1H-imidazole;4H-imidazole;1H-indazole;1H-indole;1,3-oxazole;pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;2H-pyrrole;1H-pyrrolo[3,2-b]pyridine;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiophene;[1,2,4]triazolo[4,3-a]pyridine
CID 157135557
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-benzotriazole;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline
CID 157140984

Frequently Asked Questions

What is the IUPAC name of benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydroisoindol-1-one;3,4-dihydro-2H-isoquinolin-1-one;ethane;1H-imidazo[4,5-b]pyridine;bis(1H-indazole);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydroindole;1,6-naphthyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinazoline;quinoxaline;spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;thiophene?
The IUPAC name of benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydroisoindol-1-one;3,4-dihydro-2H-isoquinolin-1-one;ethane;1H-imidazo[4,5-b]pyridine;bis(1H-indazole);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydroindole;1,6-naphthyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinazoline;quinoxaline;spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;thiophene (CID 160942714) is benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydroisoindol-1-one;3,4-dihydro-2H-isoquinolin-1-one;ethane;1H-imidazo[4,5-b]pyridine;bis(1H-indazole);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydroindole;1,6-naphthyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinazoline;quinoxaline;spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;thiophene.
What is the SMILES notation for benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydroisoindol-1-one;3,4-dihydro-2H-isoquinolin-1-one;ethane;1H-imidazo[4,5-b]pyridine;bis(1H-indazole);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydroindole;1,6-naphthyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinazoline;quinoxaline;spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;thiophene?
The canonical SMILES for benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydroisoindol-1-one;3,4-dihydro-2H-isoquinolin-1-one;ethane;1H-imidazo[4,5-b]pyridine;bis(1H-indazole);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydroindole;1,6-naphthyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinazoline;quinoxaline;spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;thiophene is C.C=C1Cc2ccccc2N1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1COc2ccccc2N1.O=C1NCCc2ccccc21.O=C1NCc2ccccc21.O=C1OC2(CCC2)n2c1cc1ccccc12.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccsc1.c1cnc2cc[nH]c2c1.c1cnc2ccncc2c1.c1cnc2nc[nH]c2c1.
What is the InChIKey of benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydroisoindol-1-one;3,4-dihydro-2H-isoquinolin-1-one;ethane;1H-imidazo[4,5-b]pyridine;bis(1H-indazole);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydroindole;1,6-naphthyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinazoline;quinoxaline;spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;thiophene?
The InChIKey is SUSDKYUOJAYHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2.C9H9NO.C9H9N.C9H7N.3C8H6N2.C8H7NO2.C8H9NO.C8H7NO.C8H7N.C8H8O2.4C7H6N2.C7H5NS.C7H6O2.C6H5N3.C6H6.C5H5N.C4H4S.44C2H6.CH4/c15-12-11-8-9-4-1-2-5-10(9)14(11)13(16-12)6-3-7-13;11-9-8-4-2-1-3-7(8)5-6-10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-2-4-9-7-10-6-5-8(9)3-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;10-8-5-11-7-4-2-1-3-6(7)9-8;1-2-4-8-7(3-1)9-5-6-10-8;10-8-7-4-2-1-3-6(7)5-9-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-6-7(8-4-1)3-5-9-6;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)9-4-8-5;2*1-2-4-6-5-3-1;1-2-4-5-3-1;44*1-2;/h1-2,4-5,8H,3,6-7H2;1-4H,5-6H2,(H,10,11);2-5,10H,1,6H2;1-7H;3*1-6H;1-4H,5H2,(H,9,10);1-4,9H,5-6H2;1-4H,5H2,(H,9,10);1-6,9H;1-4H,5-6H2;1-5,9H;3*1-5H,(H,8,9);1-5H;1-4H,5H2;1-4H,(H,7,8,9);1-6H;1-5H;1-4H;44*1-2H3;1H4.
What are the key properties of benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydroisoindol-1-one;3,4-dihydro-2H-isoquinolin-1-one;ethane;1H-imidazo[4,5-b]pyridine;bis(1H-indazole);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydroindole;1,6-naphthyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinazoline;quinoxaline;spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;thiophene?
benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydroisoindol-1-one;3,4-dihydro-2H-isoquinolin-1-one;ethane;1H-imidazo[4,5-b]pyridine;bis(1H-indazole);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydroindole;1,6-naphthyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinazoline;quinoxaline;spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;thiophene has a molecular weight of 4111.45 g/mol, XLogP of 81.20, 0 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;4H-1,4-benzoxazin-3-one;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydroisoindol-1-one;3,4-dihydro-2H-isoquinolin-1-one;ethane;1H-imidazo[4,5-b]pyridine;bis(1H-indazole);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydroindole;1,6-naphthyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinazoline;quinoxaline;spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;thiophene is sourced from PubChem (CID 160942714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).