1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene

C254H205N45O13S9 — CID 157160626

IUPAC1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene
SMILESC1=CCN2C=CC=CC2=C1.c1cc2ccoc2cn1.c1cc2ccsc2cn1.c1cc2occc2cn1.c1ccc(-n2cc3ccccc3c2)cc1.c1ccc(-n2ccc3ccccc32)cc1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nnccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccn2cccc2c1.c1ccncc1.c1ccncc1.c1ccoc1.c1ccoc1.c1ccsc1.c1ccsc1.c1cnc2ccoc2c1.c1cnc2ncccc2c1.c1cnc2nccnc2c1.c1cnc2occc2c1.c1cnc2occc2n1.c1cnc2sccc2c1.c1cnccn1.c1cncnc1.c1cncnc1.c1cocn1.c1cocn1.c1cscn1.c1cscn1.c1ncc2ccoc2n1.c1ncc2occc2n1.c1nncs1
InChIInChI=1S/2C14H11N.C9H9N.4C9H7N.3C8H6N2.C8H7N.C8H6O.C8H6S.C7H5N3.5C7H5NO.3C7H5NS.3C6H4N2O.2C5H5N.3C4H4N2.2C4H4O.2C4H4S.2C3H3NO.2C3H3NS.C2H2N2S/c1-2-8-14(9-3-1)15-10-12-6-4-5-7-13(12)11-15;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-3-7-10-8-4-2-6-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-6-9-7-3-5-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-7(9-3-1)10-5-4-8-6;1-3-8-5-6-2-4-9-7(1)6;1-3-8-5-7-6(1)2-4-9-7;1-2-7-6(8-4-1)3-5-9-7;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)8-5-9-7;1-3-8-5-7-6(1)2-4-9-7;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)8-5-9-7;1-4-9-6-5(1)7-2-3-8-6;1-2-9-6-3-7-4-8-5(1)6;1-2-9-6-5(1)3-7-4-8-6;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;2*1-2-5-4-6-3-1;4*1-2-4-5-3-1;4*1-2-5-3-4-1;1-3-4-2-5-1/h2*1-11H;1-7H,8H2;4*1-7H;3*1-6H;1-7H;2*1-6H;1-5H;8*1-5H;3*1-4H;2*1-5H;3*1-4H;4*1-4H;4*1-3H;1-2H
InChIKeyAMIGDZORQUIECI-UHFFFAOYSA-N
MW4384.34 g/mol
LogP64.73
Rot. Bonds2

About 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene

1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene (PubChem CID 157160626) has the molecular formula C254H205N45O13S9 and a molecular weight of 4384.34 g/mol. Its IUPAC name is 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene.

Molecular Properties

Compound Name1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene
PubChem CID157160626
Molecular FormulaC254H205N45O13S9
Molecular Weight4384.34 g/mol
Exact Mass4380.42
IUPAC Name1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene
SMILESC1=CCN2C=CC=CC2=C1.c1cc2ccoc2cn1.c1cc2ccsc2cn1.c1cc2occc2cn1.c1ccc(-n2cc3ccccc3c2)cc1.c1ccc(-n2ccc3ccccc32)cc1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nnccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccn2cccc2c1.c1ccncc1.c1ccncc1.c1ccoc1.c1ccoc1.c1ccsc1.c1ccsc1.c1cnc2ccoc2c1.c1cnc2ncccc2c1.c1cnc2nccnc2c1.c1cnc2occc2c1.c1cnc2occc2n1.c1cnc2sccc2c1.c1cnccn1.c1cncnc1.c1cncnc1.c1cocn1.c1cocn1.c1cscn1.c1cscn1.c1ncc2ccoc2n1.c1ncc2occc2n1.c1nncs1
InChIInChI=1S/2C14H11N.C9H9N.4C9H7N.3C8H6N2.C8H7N.C8H6O.C8H6S.C7H5N3.5C7H5NO.3C7H5NS.3C6H4N2O.2C5H5N.3C4H4N2.2C4H4O.2C4H4S.2C3H3NO.2C3H3NS.C2H2N2S/c1-2-8-14(9-3-1)15-10-12-6-4-5-7-13(12)11-15;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-3-7-10-8-4-2-6-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-6-9-7-3-5-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-7(9-3-1)10-5-4-8-6;1-3-8-5-6-2-4-9-7(1)6;1-3-8-5-7-6(1)2-4-9-7;1-2-7-6(8-4-1)3-5-9-7;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)8-5-9-7;1-3-8-5-7-6(1)2-4-9-7;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)8-5-9-7;1-4-9-6-5(1)7-2-3-8-6;1-2-9-6-3-7-4-8-5(1)6;1-2-9-6-5(1)3-7-4-8-6;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;2*1-2-5-4-6-3-1;4*1-2-4-5-3-1;4*1-2-5-3-4-1;1-3-4-2-5-1/h2*1-11H;1-7H,8H2;4*1-7H;3*1-6H;1-7H;2*1-6H;1-5H;8*1-5H;3*1-4H;2*1-5H;3*1-4H;4*1-4H;4*1-3H;1-2H
InChIKeyAMIGDZORQUIECI-UHFFFAOYSA-N
XLogP64.73
TPSA716.82 Ų
H-Bond Donors
H-Bond Acceptors67
Rotatable Bonds2
Heavy Atoms321
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004384.34
LogP ≤ 564.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1067

Analyze 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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;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
benzene-1,2-dicarbonitrile;benzenesulfinate;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,2-bis(trifluoromethyl)benzene;5H-cyclopenta[c]pyridine;1,1-difluoroethane;bis(1,1-difluoroethylbenzene);1-(1,1-difluoroethyl)-2,3-bis(trifluoromethyl)benzene;3H-indazole;indene-1,3-dione;naphthalene;4H-naphthalen-1-one;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2-phenyl-1,3-benzoxazole;pyridazine;pyridine;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyridazine;pyrimidine;quinazoline;quinoline;styrene;sulfur dioxide;1,3,5-triazine;1,2,3-trifluorobenzene
CID 157944307
Acetonitrile;1,2-dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;1,4-dimethylpyridin-2-one;ethane;2-fluoro-5-methylpyridine;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(5-isocyano-4-methyl-3-pyridinyl)ethanone;methoxymethane;1-methylbenzimidazole;6-methylfuro[3,2-b]pyridine;1-methylindazole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methylpyridine-2-carbonitrile;2-methylquinoline;6-methyl-[1,2,4]triazolo[1,5-a]pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane
CID 158004282
benzo[b][1,6]naphthyridine;1,3-benzothiazole;1-benzothiophene;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;furan;furo[2,3-c]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;1H-indazole;2-methyl-1H-imidazole;bis(1-methylindazole);2-methylpyrimidine;1-methylpyrrolo[2,3-c]pyridine;1,2-oxazole;1,3-oxazole;1-propylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-pyrrolo[1,2-a]imidazole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1,2-thiazole;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-b]thiophene;bis(thieno[2,3-c]pyridine);thiophene;1,3,5-triazine;5-(trifluoromethyl)-1H-pyrazole
CID 158113572
1,2-Dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;bis(2,5-dimethylpyridine);1,4-dimethylpyridin-2-one;ethane;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(3-isocyano-2-methylphenyl)ethanone;1-methylbenzimidazole;6-methylfuro[3,2-b]pyridine;1-methylindole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);6-methylpyrazolo[1,5-a]pyridine;2-methylpyridine;tris(3-methylpyridine);2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene
CID 158253580
CID 158592718
CID 158592718
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
CID 159771776
CID 159771776
6-[4-(1,1-Difluoroethoxy)phenyl]-1-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-(4-methoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-(4-phenoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-benzothiazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-oxazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-thiazole
CID 160025166

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene?
The IUPAC name of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene (CID 157160626) is 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene.
What is the SMILES notation for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene?
The canonical SMILES for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene is C1=CCN2C=CC=CC2=C1.c1cc2ccoc2cn1.c1cc2ccsc2cn1.c1cc2occc2cn1.c1ccc(-n2cc3ccccc3c2)cc1.c1ccc(-n2ccc3ccccc32)cc1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nnccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccn2cccc2c1.c1ccncc1.c1ccncc1.c1ccoc1.c1ccoc1.c1ccsc1.c1ccsc1.c1cnc2ccoc2c1.c1cnc2ncccc2c1.c1cnc2nccnc2c1.c1cnc2occc2c1.c1cnc2occc2n1.c1cnc2sccc2c1.c1cnccn1.c1cncnc1.c1cncnc1.c1cocn1.c1cocn1.c1cscn1.c1cscn1.c1ncc2ccoc2n1.c1ncc2occc2n1.c1nncs1.
What is the InChIKey of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene?
The InChIKey is AMIGDZORQUIECI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11N.C9H9N.4C9H7N.3C8H6N2.C8H7N.C8H6O.C8H6S.C7H5N3.5C7H5NO.3C7H5NS.3C6H4N2O.2C5H5N.3C4H4N2.2C4H4O.2C4H4S.2C3H3NO.2C3H3NS.C2H2N2S/c1-2-8-14(9-3-1)15-10-12-6-4-5-7-13(12)11-15;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-3-7-10-8-4-2-6-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-6-9-7-3-5-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-7(9-3-1)10-5-4-8-6;1-3-8-5-6-2-4-9-7(1)6;1-3-8-5-7-6(1)2-4-9-7;1-2-7-6(8-4-1)3-5-9-7;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)8-5-9-7;1-3-8-5-7-6(1)2-4-9-7;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)8-5-9-7;1-4-9-6-5(1)7-2-3-8-6;1-2-9-6-3-7-4-8-5(1)6;1-2-9-6-5(1)3-7-4-8-6;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;2*1-2-5-4-6-3-1;4*1-2-4-5-3-1;4*1-2-5-3-4-1;1-3-4-2-5-1/h2*1-11H;1-7H,8H2;4*1-7H;3*1-6H;1-7H;2*1-6H;1-5H;8*1-5H;3*1-4H;2*1-5H;3*1-4H;4*1-4H;4*1-3H;1-2H.
What are the key properties of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene?
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene has a molecular weight of 4384.34 g/mol, XLogP of 64.73, 2 rotatable bonds, 0 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene is sourced from PubChem (CID 157160626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).