acridine;1H-benzimidazole;1,3-benzothiazole;4H-3,1-benzoxazine;1,3-benzoxazole;9H-carbazole;2H-chromene;chromen-2-one;chromen-4-one;cinnoline;1,3-dihydro-2-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,2-benzothiazole 1,1-dioxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3H-indole;isoquinoline;1,8-naphthyridine;phenazine;10H-phenothiazine;10H-phenoxazine;phthalazine;pteridine;quinazoline;quinoxaline

C227H185N31O12S4 — CID 158335072

IUPACacridine;1H-benzimidazole;1,3-benzothiazole;4H-3,1-benzoxazine;1,3-benzoxazole;9H-carbazole;2H-chromene;chromen-2-one;chromen-4-one;cinnoline;1,3-dihydro-2-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,2-benzothiazole 1,1-dioxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3H-indole;isoquinoline;1,8-naphthyridine;phenazine;10H-phenothiazine;10H-phenoxazine;phthalazine;pteridine;quinazoline;quinoxaline
SMILESC1=Cc2ccccc2OC1.C1=Nc2ccccc2C1.C1=Nc2ccccc2CO1.O=S1(=O)NCc2ccccc21.O=c1ccc2ccccc2o1.O=c1ccoc2ccccc12.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CNC2.c1ccc2c(c1)CNS2.c1ccc2c(c1)COC2.c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)Nc1ccccc1S2.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncccc2c1.c1cnc2ncncc2n1
InChIInChI=1S/C13H9N.C12H8N2.C12H9NO.C12H9NS.C12H9N.C9H7N.2C9H6O2.C9H10O.C9H8O.5C8H6N2.C8H7NO.2C8H9N.C8H7N.C8H8O.C7H6N2.C7H7NO2S.C7H5NO.C7H5NS.C7H7NS.C6H4N4/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2*1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-9-7-10-6-5-8(9)3-1;10-8-5-6-11-9-4-2-1-3-7(8)9;10-9-6-5-7-3-1-2-4-8(7)11-9;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)5-10-6-9-8;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-7-6(3-1)8-5-9-7;9-11(10)7-4-2-1-3-6(7)5-8-11;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-9-6-5(8-1)3-7-4-10-6/h1-9H;1-8H;2*1-8,13H;1-8,13H;1-7H;2*1-6H;1-2,4,6H,3,5,7H2;1-6H,7H2;5*1-6H;1-4,6H,5H2;2*1-4,9H,5-6H2;1-4,6H,5H2;1-4H,5-6H2;1-5H,(H,8,9);1-4,8H,5H2;2*1-5H;1-4,8H,5H2;1-4H
InChIKeyGQMDIAKPRLQDCM-UHFFFAOYSA-N
MW3667.45 g/mol
LogP51.86
Rot. Bonds

About acridine;1H-benzimidazole;1,3-benzothiazole;4H-3,1-benzoxazine;1,3-benzoxazole;9H-carbazole;2H-chromene;chromen-2-one;chromen-4-one;cinnoline;1,3-dihydro-2-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,2-benzothiazole 1,1-dioxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3H-indole;isoquinoline;1,8-naphthyridine;phenazine;10H-phenothiazine;10H-phenoxazine;phthalazine;pteridine;quinazoline;quinoxaline

acridine;1H-benzimidazole;1,3-benzothiazole;4H-3,1-benzoxazine;1,3-benzoxazole;9H-carbazole;2H-chromene;chromen-2-one;chromen-4-one;cinnoline;1,3-dihydro-2-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,2-benzothiazole 1,1-dioxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3H-indole;isoquinoline;1,8-naphthyridine;phenazine;10H-phenothiazine;10H-phenoxazine;phthalazine;pteridine;quinazoline;quinoxaline (PubChem CID 158335072) has the molecular formula C227H185N31O12S4 and a molecular weight of 3667.45 g/mol. Its IUPAC name is acridine;1H-benzimidazole;1,3-benzothiazole;4H-3,1-benzoxazine;1,3-benzoxazole;9H-carbazole;2H-chromene;chromen-2-one;chromen-4-one;cinnoline;1,3-dihydro-2-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,2-benzothiazole 1,1-dioxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3H-indole;isoquinoline;1,8-naphthyridine;phenazine;10H-phenothiazine;10H-phenoxazine;phthalazine;pteridine;quinazoline;quinoxaline.

Molecular Properties

Compound Nameacridine;1H-benzimidazole;1,3-benzothiazole;4H-3,1-benzoxazine;1,3-benzoxazole;9H-carbazole;2H-chromene;chromen-2-one;chromen-4-one;cinnoline;1,3-dihydro-2-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,2-benzothiazole 1,1-dioxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3H-indole;isoquinoline;1,8-naphthyridine;phenazine;10H-phenothiazine;10H-phenoxazine;phthalazine;pteridine;quinazoline;quinoxaline
PubChem CID158335072
Molecular FormulaC227H185N31O12S4
Molecular Weight3667.45 g/mol
Exact Mass3664.37
IUPAC Nameacridine;1H-benzimidazole;1,3-benzothiazole;4H-3,1-benzoxazine;1,3-benzoxazole;9H-carbazole;2H-chromene;chromen-2-one;chromen-4-one;cinnoline;1,3-dihydro-2-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,2-benzothiazole 1,1-dioxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3H-indole;isoquinoline;1,8-naphthyridine;phenazine;10H-phenothiazine;10H-phenoxazine;phthalazine;pteridine;quinazoline;quinoxaline
SMILESC1=Cc2ccccc2OC1.C1=Nc2ccccc2C1.C1=Nc2ccccc2CO1.O=S1(=O)NCc2ccccc21.O=c1ccc2ccccc2o1.O=c1ccoc2ccccc12.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CNC2.c1ccc2c(c1)CNS2.c1ccc2c(c1)COC2.c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)Nc1ccccc1S2.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncccc2c1.c1cnc2ncncc2n1
InChIInChI=1S/C13H9N.C12H8N2.C12H9NO.C12H9NS.C12H9N.C9H7N.2C9H6O2.C9H10O.C9H8O.5C8H6N2.C8H7NO.2C8H9N.C8H7N.C8H8O.C7H6N2.C7H7NO2S.C7H5NO.C7H5NS.C7H7NS.C6H4N4/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2*1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-9-7-10-6-5-8(9)3-1;10-8-5-6-11-9-4-2-1-3-7(8)9;10-9-6-5-7-3-1-2-4-8(7)11-9;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)5-10-6-9-8;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-7-6(3-1)8-5-9-7;9-11(10)7-4-2-1-3-6(7)5-8-11;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-9-6-5(8-1)3-7-4-10-6/h1-9H;1-8H;2*1-8,13H;1-8,13H;1-7H;2*1-6H;1-2,4,6H,3,5,7H2;1-6H,7H2;5*1-6H;1-4,6H,5H2;2*1-4,9H,5-6H2;1-4,6H,5H2;1-4H,5-6H2;1-5H,(H,8,9);1-4,8H,5H2;2*1-5H;1-4,8H,5H2;1-4H
InChIKeyGQMDIAKPRLQDCM-UHFFFAOYSA-N
XLogP51.86
TPSA553.02 Ų
H-Bond Donors8
H-Bond Acceptors43
Rotatable Bonds
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003667.45
LogP ≤ 551.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acridine;1H-benzimidazole;1,3-benzothiazole;4H-3,1-benzoxazine;1,3-benzoxazole;9H-carbazole;2H-chromene;chromen-2-one;chromen-4-one;cinnoline;1,3-dihydro-2-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,2-benzothiazole 1,1-dioxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3H-indole;isoquinoline;1,8-naphthyridine;phenazine;10H-phenothiazine;10H-phenoxazine;phthalazine;pteridine;quinazoline;quinoxaline with MolForge

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Related Compounds

1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;methane;1,8-naphthyridine;phthalazine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;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 167662069
2-azabicyclo[2.2.1]heptane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,8-naphthyridine;phthalazine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;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 160857103
benzene;bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-bis(ethenyl)naphthalene-1,4-dione;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;indene-1,3-dione;1H-indole;isoquinoline;naphthalene;quinoline
CID 167548834
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;quinoline
CID 158886677
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
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;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 159104145
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline
CID 158497886
3aH-benzotriazole;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;4H-1,4-benzoxazin-3-one;1,2-benzoxazole;1,3-benzoxazole;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-1H-quinolin-2-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;isoquinoline;1,5-naphthyridine;1,8-naphthyridine;pyrazolo[1,5-a]pyridine;1H-pyrazolo[5,4-b]pyridine;pyrido[2,3-b]pyrazine;bis(1H-pyrrolo[2,3-b]pyridine);1H-pyrrolo[3,2-b]pyridine;quinoline;1H-quinolin-2-one;quinoxaline;1,2,3,4-tetrahydroquinoline;thieno[2,3-b]pyridine
CID 161316142
1H-benzimidazole;1-benzofuran;2-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;2-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cinnoline;6H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;6H-cyclopenta[c]pyridine;ethane;1H-imidazo[4,5-b]pyridine;1H-indazole;2H-indene;1H-indole;isoquinoline;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2,6-naphthyridine;2,7-naphthyridine;phthalazine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;quinazoline;quinoline;quinoxaline
CID 163509939
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;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indole;3H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline
CID 167638728
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

Frequently Asked Questions

What is the IUPAC name of acridine;1H-benzimidazole;1,3-benzothiazole;4H-3,1-benzoxazine;1,3-benzoxazole;9H-carbazole;2H-chromene;chromen-2-one;chromen-4-one;cinnoline;1,3-dihydro-2-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,2-benzothiazole 1,1-dioxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3H-indole;isoquinoline;1,8-naphthyridine;phenazine;10H-phenothiazine;10H-phenoxazine;phthalazine;pteridine;quinazoline;quinoxaline?
The IUPAC name of acridine;1H-benzimidazole;1,3-benzothiazole;4H-3,1-benzoxazine;1,3-benzoxazole;9H-carbazole;2H-chromene;chromen-2-one;chromen-4-one;cinnoline;1,3-dihydro-2-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,2-benzothiazole 1,1-dioxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3H-indole;isoquinoline;1,8-naphthyridine;phenazine;10H-phenothiazine;10H-phenoxazine;phthalazine;pteridine;quinazoline;quinoxaline (CID 158335072) is acridine;1H-benzimidazole;1,3-benzothiazole;4H-3,1-benzoxazine;1,3-benzoxazole;9H-carbazole;2H-chromene;chromen-2-one;chromen-4-one;cinnoline;1,3-dihydro-2-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,2-benzothiazole 1,1-dioxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3H-indole;isoquinoline;1,8-naphthyridine;phenazine;10H-phenothiazine;10H-phenoxazine;phthalazine;pteridine;quinazoline;quinoxaline.
What is the SMILES notation for acridine;1H-benzimidazole;1,3-benzothiazole;4H-3,1-benzoxazine;1,3-benzoxazole;9H-carbazole;2H-chromene;chromen-2-one;chromen-4-one;cinnoline;1,3-dihydro-2-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,2-benzothiazole 1,1-dioxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3H-indole;isoquinoline;1,8-naphthyridine;phenazine;10H-phenothiazine;10H-phenoxazine;phthalazine;pteridine;quinazoline;quinoxaline?
The canonical SMILES for acridine;1H-benzimidazole;1,3-benzothiazole;4H-3,1-benzoxazine;1,3-benzoxazole;9H-carbazole;2H-chromene;chromen-2-one;chromen-4-one;cinnoline;1,3-dihydro-2-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,2-benzothiazole 1,1-dioxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3H-indole;isoquinoline;1,8-naphthyridine;phenazine;10H-phenothiazine;10H-phenoxazine;phthalazine;pteridine;quinazoline;quinoxaline is C1=Cc2ccccc2OC1.C1=Nc2ccccc2C1.C1=Nc2ccccc2CO1.O=S1(=O)NCc2ccccc21.O=c1ccc2ccccc2o1.O=c1ccoc2ccccc12.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CNC2.c1ccc2c(c1)CNS2.c1ccc2c(c1)COC2.c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)Nc1ccccc1S2.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncccc2c1.c1cnc2ncncc2n1.
What is the InChIKey of acridine;1H-benzimidazole;1,3-benzothiazole;4H-3,1-benzoxazine;1,3-benzoxazole;9H-carbazole;2H-chromene;chromen-2-one;chromen-4-one;cinnoline;1,3-dihydro-2-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,2-benzothiazole 1,1-dioxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3H-indole;isoquinoline;1,8-naphthyridine;phenazine;10H-phenothiazine;10H-phenoxazine;phthalazine;pteridine;quinazoline;quinoxaline?
The InChIKey is GQMDIAKPRLQDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N.C12H8N2.C12H9NO.C12H9NS.C12H9N.C9H7N.2C9H6O2.C9H10O.C9H8O.5C8H6N2.C8H7NO.2C8H9N.C8H7N.C8H8O.C7H6N2.C7H7NO2S.C7H5NO.C7H5NS.C7H7NS.C6H4N4/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2*1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-9-7-10-6-5-8(9)3-1;10-8-5-6-11-9-4-2-1-3-7(8)9;10-9-6-5-7-3-1-2-4-8(7)11-9;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)5-10-6-9-8;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-7-6(3-1)8-5-9-7;9-11(10)7-4-2-1-3-6(7)5-8-11;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-9-6-5(8-1)3-7-4-10-6/h1-9H;1-8H;2*1-8,13H;1-8,13H;1-7H;2*1-6H;1-2,4,6H,3,5,7H2;1-6H,7H2;5*1-6H;1-4,6H,5H2;2*1-4,9H,5-6H2;1-4,6H,5H2;1-4H,5-6H2;1-5H,(H,8,9);1-4,8H,5H2;2*1-5H;1-4,8H,5H2;1-4H.
What are the key properties of acridine;1H-benzimidazole;1,3-benzothiazole;4H-3,1-benzoxazine;1,3-benzoxazole;9H-carbazole;2H-chromene;chromen-2-one;chromen-4-one;cinnoline;1,3-dihydro-2-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,2-benzothiazole 1,1-dioxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3H-indole;isoquinoline;1,8-naphthyridine;phenazine;10H-phenothiazine;10H-phenoxazine;phthalazine;pteridine;quinazoline;quinoxaline?
acridine;1H-benzimidazole;1,3-benzothiazole;4H-3,1-benzoxazine;1,3-benzoxazole;9H-carbazole;2H-chromene;chromen-2-one;chromen-4-one;cinnoline;1,3-dihydro-2-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,2-benzothiazole 1,1-dioxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3H-indole;isoquinoline;1,8-naphthyridine;phenazine;10H-phenothiazine;10H-phenoxazine;phthalazine;pteridine;quinazoline;quinoxaline has a molecular weight of 3667.45 g/mol, XLogP of 51.86, 0 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for acridine;1H-benzimidazole;1,3-benzothiazole;4H-3,1-benzoxazine;1,3-benzoxazole;9H-carbazole;2H-chromene;chromen-2-one;chromen-4-one;cinnoline;1,3-dihydro-2-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,2-benzothiazole 1,1-dioxide;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3H-indole;isoquinoline;1,8-naphthyridine;phenazine;10H-phenothiazine;10H-phenoxazine;phthalazine;pteridine;quinazoline;quinoxaline is sourced from PubChem (CID 158335072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).