1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine

C97H72N20O3S3 — CID 161137361

IUPAC1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine
SMILESc1cc2occc2cn1.c1cc2sccc2cn1.c1cc2scnc2cn1.c1ccc2[nH]ncc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2oncc2c1.c1ccc2sncc2c1.c1cnc2cnoc2c1.c1cnc2ncccc2c1
InChIInChI=1S/2C9H7N.4C8H6N2.C7H6N2.2C7H5NO.2C7H5NS.C6H4N2O.C6H4N2S/c2*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;1-2-4-7-6(3-1)5-8-9-7;1-3-8-5-6-2-4-9-7(1)6;1-2-4-7-6(3-1)5-8-9-7;1-3-8-5-6-2-4-9-7(1)6;1-2-4-7-6(3-1)5-8-9-7;1-2-6-5(7-3-1)4-8-9-6;1-2-7-3-5-6(1)9-4-8-5/h2*1-7H;4*1-6H;1-5H,(H,8,9);4*1-5H;2*1-4H
InChIKeyUMYVQPNUMUETSL-UHFFFAOYSA-N
MW1661.98 g/mol
LogP23.71
Rot. Bonds

About 1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine

1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine (PubChem CID 161137361) has the molecular formula C97H72N20O3S3 and a molecular weight of 1661.98 g/mol. Its IUPAC name is 1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine.

Molecular Properties

Compound Name1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine
PubChem CID161137361
Molecular FormulaC97H72N20O3S3
Molecular Weight1661.98 g/mol
Exact Mass1660.53
IUPAC Name1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine
SMILESc1cc2occc2cn1.c1cc2sccc2cn1.c1cc2scnc2cn1.c1ccc2[nH]ncc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2oncc2c1.c1ccc2sncc2c1.c1cnc2cnoc2c1.c1cnc2ncccc2c1
InChIInChI=1S/2C9H7N.4C8H6N2.C7H6N2.2C7H5NO.2C7H5NS.C6H4N2O.C6H4N2S/c2*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;1-2-4-7-6(3-1)5-8-9-7;1-3-8-5-6-2-4-9-7(1)6;1-2-4-7-6(3-1)5-8-9-7;1-3-8-5-6-2-4-9-7(1)6;1-2-4-7-6(3-1)5-8-9-7;1-2-6-5(7-3-1)4-8-9-6;1-2-7-3-5-6(1)9-4-8-5/h2*1-7H;4*1-6H;1-5H,(H,8,9);4*1-5H;2*1-4H
InChIKeyUMYVQPNUMUETSL-UHFFFAOYSA-N
XLogP23.71
TPSA300.12 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.98
LogP ≤ 523.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Analyze 1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine with MolForge

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Related Compounds

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
1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline
CID 159084815
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline
CID 158497886
1,3-benzothiazole;1-benzothiophene;nonadecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine;thieno[3,2-b]pyridine;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine
CID 159363804
1-benzofuran;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cinnoline;(2,2-dimethylpropane);furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;isoquinoline;1,5-naphthyridine;2,6-naphthyridine;2,7-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;[1,2]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,2]oxazolo[4,5-c]pyridine;[1,2]oxazolo[5,4-c]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;phthalazine;pyrido[2,3-b]pyrazine;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyridazine;pyrido[3,4-d]pyridazine
CID 160885410
1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole
CID 159526361
1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine
CID 157409112
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
benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene
CID 161273330
1,3-benzothiazole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;isoquinoline;1,8-naphthyridine;1H-pyrazolo[5,4-b]pyridine;1H-pyrrolo[2,3-b]pyridine;quinoline;thieno[2,3-b]pyridine
CID 158094702
1H-benzimidazole;1-benzofuran;1-benzothiophene;2H-benzotriazole;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;1H-indazole;1H-indole;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-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine
CID 158039060
1H-benzimidazole;1-benzofuran;2-benzofuran;1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;1-benzothiophene;2-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;5H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[3,4-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[3,4-c]pyridine;furo[3,4-d]pyrimidine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;bis(1H-indazole);1H-indole;2H-isoindole;[1,2]oxazolo[3,4-b]pyridine;[1,2]oxazolo[5,4-b]pyridine;pyrazolo[1,5-a]pyridine;bis(1H-pyrazolo[5,4-b]pyridine);pyrrolo[1,2-a]pyrazine;pyrrolo[1,2-a]pyrimidine;pyrrolo[1,2-b]pyridazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;1H-pyrrolo[2,3-c]pyridine;2H-pyrrolo[3,4-c]pyridine;pyrrolo[1,2-c]pyrimidine;6H-pyrrolo[3,4-d]pyrimidine;[1,2]thiazolo[5,4-b]pyridine;thieno[2,3-b]pyridine;thieno[3,2-b]pyridine;thieno[3,4-b]pyridine;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;thieno[3,4-c]pyridine;thieno[3,4-d]pyrimidine
CID 160594777

Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine?
The IUPAC name of 1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine (CID 161137361) is 1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine.
What is the SMILES notation for 1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine?
The canonical SMILES for 1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine is c1cc2occc2cn1.c1cc2sccc2cn1.c1cc2scnc2cn1.c1ccc2[nH]ncc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2oncc2c1.c1ccc2sncc2c1.c1cnc2cnoc2c1.c1cnc2ncccc2c1.
What is the InChIKey of 1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine?
The InChIKey is UMYVQPNUMUETSL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.4C8H6N2.C7H6N2.2C7H5NO.2C7H5NS.C6H4N2O.C6H4N2S/c2*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;1-2-4-7-6(3-1)5-8-9-7;1-3-8-5-6-2-4-9-7(1)6;1-2-4-7-6(3-1)5-8-9-7;1-3-8-5-6-2-4-9-7(1)6;1-2-4-7-6(3-1)5-8-9-7;1-2-6-5(7-3-1)4-8-9-6;1-2-7-3-5-6(1)9-4-8-5/h2*1-7H;4*1-6H;1-5H,(H,8,9);4*1-5H;2*1-4H.
What are the key properties of 1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine?
1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine has a molecular weight of 1661.98 g/mol, XLogP of 23.71, 0 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine is sourced from PubChem (CID 161137361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).