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

C248H209N47O11S6 — CID 161316142

About 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

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 (PubChem CID 161316142) has the molecular formula C248H209N47O11S6 and a molecular weight of 4216.12 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161316142
• Molecular Formula: C248H209N47O11S6
• Molecular Weight: 4216.12 g/mol
• Exact Mass: 4212.56
• IUPAC Name: 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
• SMILES: C1=CC2=NN=NC2C=C1.O=C1CCc2ccccc2N1.O=C1COc2ccccc2N1.O=c1ccc2ccccc2[nH]1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nsnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1.c1ccc2snnc2c1.c1ccn2ccnc2c1.c1ccn2nccc2c1.c1cnc2[nH]ccc2c1.c1cnc2[nH]ccc2c1.c1cnc2[nH]ncc2c1.c1cnc2cc[nH]c2c1.c1cnc2cccnc2c1.c1cnc2ncccc2c1.c1cnc2nccnc2c1.c1cnc2sccc2c1
• InChI: InChI=1S/C9H9NO.C9H7NO.C9H11N.2C9H7N.C9H10O.3C8H6N2.C8H7NO2.C8H9NO.C8H9N.C8H7N.C8H6O.C8H6S.C7H5N3.7C7H6N2.2C7H5NO.3C7H5NS.C7H6O2.2C6H5N3.2C6H4N2S/c2*11-9-6-5-7-3-1-2-4-8(7)10-9;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-3-7-8(9-5-1)4-2-6-10-7;1-3-7-4-2-6-10-8(7)9-5-1;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;4*1-2-4-8-7(3-1)5-6-9-8;1-2-6-7(9-3-1)10-5-4-8-6;1-2-6-7(8-4-1)3-5-9-6;2*1-2-6-3-5-9-7(6)8-4-1;1-2-6-9-7(3-1)4-5-8-9;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-5-4-8-9-6(5)7-3-1;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5(3-1)7-8-9-6;1-2-4-6-5(3-1)7-9-8-6/h1-4H,5-6H2,(H,10,11);1-6H,(H,10,11);1-2,4,6,10H,3,5,7H2;2*1-7H;1-2,4,6H,3,5,7H2;3*1-6H;1-4H,5H2,(H,9,10);1-4,9H,5-6H2;1-4,9H,5-6H2;1-6,9H;2*1-6H;1-5H;1-5,9H;2*1-5H,(H,8,9);2*1-6H;2*1-5H,(H,8,9);5*1-5H;1-4H,5H2;1-4H,(H,7,8,9);1-5H;2*1-4H
• InChIKey: VJNFJSVCUVOJHB-UHFFFAOYSA-N
• XLogP: 57.29
• TPSA: 742.96 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 54
• Heavy Atoms: 312
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4216.12
LogP ≤ 5	57.29
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	54

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C1=CC2=NN=NC2C=C1.O=C1CCc2ccccc2N1.O=C1COc2ccccc2N1.O=c1ccc2ccccc2[nH]1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nsnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1.c1ccc2snnc2c1.c1ccn2ccnc2c1.c1ccn2nccc2c1.c1cnc2[nH]ccc2c1.c1cnc2[nH]ccc2c1.c1cnc2[nH]ncc2c1.c1cnc2cc[nH]c2c1.c1cnc2cccnc2c1.c1cnc2ncccc2c1.c1cnc2nccnc2c1.c1cnc2sccc2c1.

What is the InChIKey of 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?

The InChIKey is VJNFJSVCUVOJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO.C9H7NO.C9H11N.2C9H7N.C9H10O.3C8H6N2.C8H7NO2.C8H9NO.C8H9N.C8H7N.C8H6O.C8H6S.C7H5N3.7C7H6N2.2C7H5NO.3C7H5NS.C7H6O2.2C6H5N3.2C6H4N2S/c2*11-9-6-5-7-3-1-2-4-8(7)10-9;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-3-7-8(9-5-1)4-2-6-10-7;1-3-7-4-2-6-10-8(7)9-5-1;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;4*1-2-4-8-7(3-1)5-6-9-8;1-2-6-7(9-3-1)10-5-4-8-6;1-2-6-7(8-4-1)3-5-9-6;2*1-2-6-3-5-9-7(6)8-4-1;1-2-6-9-7(3-1)4-5-8-9;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-5-4-8-9-6(5)7-3-1;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5(3-1)7-8-9-6;1-2-4-6-5(3-1)7-9-8-6/h1-4H,5-6H2,(H,10,11);1-6H,(H,10,11);1-2,4,6,10H,3,5,7H2;2*1-7H;1-2,4,6H,3,5,7H2;3*1-6H;1-4H,5H2,(H,9,10);1-4,9H,5-6H2;1-4,9H,5-6H2;1-6,9H;2*1-6H;1-5H;1-5,9H;2*1-5H,(H,8,9);2*1-6H;2*1-5H,(H,8,9);5*1-5H;1-4H,5H2;1-4H,(H,7,8,9);1-5H;2*1-4H.

What are the key properties of 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?

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 has a molecular weight of 4216.12 g/mol, XLogP of 57.29, 0 rotatable bonds, 13 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161316142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).