1-benzofuran;1-benzothiophene;ethane;bis(imidazo[2,1-b][1,3]thiazole);1H-imidazole;bis(1H-indole);2-methyl-1,3-benzothiazole;3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;2-methyl-1H-indazol-2-ium;2-methylpyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;1,8-naphthyridine;1,2-oxazole;1H-pyrazole;pyridine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3-thiazole;bis(thieno[2,3-b]pyrazine);bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine)

C234H301N48O3S15+ — CID 162016640

About 1-benzofuran;1-benzothiophene;ethane;bis(imidazo[2,1-b][1,3]thiazole);1H-imidazole;bis(1H-indole);2-methyl-1,3-benzothiazole;3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;2-methyl-1H-indazol-2-ium;2-methylpyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;1,8-naphthyridine;1,2-oxazole;1H-pyrazole;pyridine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3-thiazole;bis(thieno[2,3-b]pyrazine);bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine)

1-benzofuran;1-benzothiophene;ethane;bis(imidazo[2,1-b][1,3]thiazole);1H-imidazole;bis(1H-indole);2-methyl-1,3-benzothiazole;3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;2-methyl-1H-indazol-2-ium;2-methylpyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;1,8-naphthyridine;1,2-oxazole;1H-pyrazole;pyridine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3-thiazole;bis(thieno[2,3-b]pyrazine);bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine) (PubChem CID 162016640) has the molecular formula C234H301N48O3S15+ and a molecular weight of 4315.32 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;ethane;bis(imidazo[2,1-b][1,3]thiazole);1H-imidazole;bis(1H-indole);2-methyl-1,3-benzothiazole;3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;2-methyl-1H-indazol-2-ium;2-methylpyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;1,8-naphthyridine;1,2-oxazole;1H-pyrazole;pyridine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3-thiazole;bis(thieno[2,3-b]pyrazine);bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine).

Molecular Properties

• Compound Name: 1-benzofuran;1-benzothiophene;ethane;bis(imidazo[2,1-b][1,3]thiazole);1H-imidazole;bis(1H-indole);2-methyl-1,3-benzothiazole;3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;2-methyl-1H-indazol-2-ium;2-methylpyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;1,8-naphthyridine;1,2-oxazole;1H-pyrazole;pyridine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3-thiazole;bis(thieno[2,3-b]pyrazine);bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine)
• PubChem CID: 162016640
• Molecular Formula: C234H301N48O3S15+
• Molecular Weight: 4315.32 g/mol
• Exact Mass: 4311.07
• IUPAC Name: 1-benzofuran;1-benzothiophene;ethane;bis(imidazo[2,1-b][1,3]thiazole);1H-imidazole;bis(1H-indole);2-methyl-1,3-benzothiazole;3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;2-methyl-1H-indazol-2-ium;2-methylpyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;1,8-naphthyridine;1,2-oxazole;1H-pyrazole;pyridine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3-thiazole;bis(thieno[2,3-b]pyrazine);bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine)
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.C[n+]1cc2ccccc2[nH]1.Cc1[nH]nc2ccccc12.Cc1cnccn1.Cc1nc2ccccc2s1.Cc1nc2cccnc2s1.Cc1nc2ncccc2s1.Cc1nc2nccnc2s1.Cc1noc2ccccc12.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.c1cn2ccsc2n1.c1cn2ccsc2n1.c1cn[nH]c1.c1cnc2ccsc2c1.c1cnc2ccsc2c1.c1cnc2ncccc2c1.c1cnc2sccc2c1.c1cnc2sccc2c1.c1cnc2sccc2n1.c1cnc2sccc2n1.c1cnoc1.c1cscn1.c1ncsn1.c1nn[nH]n1
• InChI: InChI=1S/C9H7N.2C8H8N2.2C8H6N2.C8H7NO.C8H7NS.2C8H7N.C8H6O.C8H6S.2C7H6N2S.4C7H5NS.C6H5N3S.2C6H4N2S.2C5H4N2S.C5H6N2.C5H5N.C4H5N.2C3H4N2.C3H3NO.C3H3NS.C2H2N2S.23C2H6.CH2N4/c1-2-6-9-8(4-1)5-3-7-10-9;1-10-6-7-4-2-3-5-8(7)9-10;1-6-7-4-2-3-5-8(7)10-9-6;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-6-7-4-2-3-5-8(7)10-9-6;1-6-9-7-4-2-3-5-8(7)10-6;4*1-2-4-8-7(3-1)5-6-9-8;1-5-9-7-6(10-5)3-2-4-8-7;1-5-9-6-3-2-4-8-7(6)10-5;2*1-2-7-6(8-4-1)3-5-9-7;2*1-2-6-3-5-9-7(6)8-4-1;1-4-9-5-6(10-4)8-3-2-7-5;2*1-4-9-6-5(1)7-2-3-8-6;2*1-2-7-3-4-8-5(7)6-1;1-5-4-6-2-3-7-5;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1;23*1-2;1-2-4-5-3-1/h1-7H;2-6H,1H3;2-5H,1H3,(H,9,10);2*1-6H;2*2-5H,1H3;2*1-6,9H;2*1-6H;2*2-4H,1H3;4*1-5H;2-3H,1H3;2*1-4H;2*1-4H;2-4H,1H3;1-5H;1-5H;2*1-3H,(H,4,5);2*1-3H;1-2H;23*1-2H3;1H,(H,2,3,4,5)/p+1
• InChIKey: QJXDSKOQPVUQKZ-UHFFFAOYSA-O
• XLogP: 72.38
• TPSA: 655.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 57
• Heavy Atoms: 300
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4315.32
LogP ≤ 5	72.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	57

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;ethane;bis(imidazo[2,1-b][1,3]thiazole);1H-imidazole;bis(1H-indole);2-methyl-1,3-benzothiazole;3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;2-methyl-1H-indazol-2-ium;2-methylpyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;1,8-naphthyridine;1,2-oxazole;1H-pyrazole;pyridine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3-thiazole;bis(thieno[2,3-b]pyrazine);bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine)?

The IUPAC name of 1-benzofuran;1-benzothiophene;ethane;bis(imidazo[2,1-b][1,3]thiazole);1H-imidazole;bis(1H-indole);2-methyl-1,3-benzothiazole;3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;2-methyl-1H-indazol-2-ium;2-methylpyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;1,8-naphthyridine;1,2-oxazole;1H-pyrazole;pyridine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3-thiazole;bis(thieno[2,3-b]pyrazine);bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine) (CID 162016640) is 1-benzofuran;1-benzothiophene;ethane;bis(imidazo[2,1-b][1,3]thiazole);1H-imidazole;bis(1H-indole);2-methyl-1,3-benzothiazole;3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;2-methyl-1H-indazol-2-ium;2-methylpyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;1,8-naphthyridine;1,2-oxazole;1H-pyrazole;pyridine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3-thiazole;bis(thieno[2,3-b]pyrazine);bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine).

What is the SMILES notation for 1-benzofuran;1-benzothiophene;ethane;bis(imidazo[2,1-b][1,3]thiazole);1H-imidazole;bis(1H-indole);2-methyl-1,3-benzothiazole;3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;2-methyl-1H-indazol-2-ium;2-methylpyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;1,8-naphthyridine;1,2-oxazole;1H-pyrazole;pyridine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3-thiazole;bis(thieno[2,3-b]pyrazine);bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine)?

The canonical SMILES for 1-benzofuran;1-benzothiophene;ethane;bis(imidazo[2,1-b][1,3]thiazole);1H-imidazole;bis(1H-indole);2-methyl-1,3-benzothiazole;3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;2-methyl-1H-indazol-2-ium;2-methylpyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;1,8-naphthyridine;1,2-oxazole;1H-pyrazole;pyridine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3-thiazole;bis(thieno[2,3-b]pyrazine);bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.C[n+]1cc2ccccc2[nH]1.Cc1[nH]nc2ccccc12.Cc1cnccn1.Cc1nc2ccccc2s1.Cc1nc2cccnc2s1.Cc1nc2ncccc2s1.Cc1nc2nccnc2s1.Cc1noc2ccccc12.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.c1cn2ccsc2n1.c1cn2ccsc2n1.c1cn[nH]c1.c1cnc2ccsc2c1.c1cnc2ccsc2c1.c1cnc2ncccc2c1.c1cnc2sccc2c1.c1cnc2sccc2c1.c1cnc2sccc2n1.c1cnc2sccc2n1.c1cnoc1.c1cscn1.c1ncsn1.c1nn[nH]n1.

What is the InChIKey of 1-benzofuran;1-benzothiophene;ethane;bis(imidazo[2,1-b][1,3]thiazole);1H-imidazole;bis(1H-indole);2-methyl-1,3-benzothiazole;3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;2-methyl-1H-indazol-2-ium;2-methylpyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;1,8-naphthyridine;1,2-oxazole;1H-pyrazole;pyridine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3-thiazole;bis(thieno[2,3-b]pyrazine);bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine)?

The InChIKey is QJXDSKOQPVUQKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H7N.2C8H8N2.2C8H6N2.C8H7NO.C8H7NS.2C8H7N.C8H6O.C8H6S.2C7H6N2S.4C7H5NS.C6H5N3S.2C6H4N2S.2C5H4N2S.C5H6N2.C5H5N.C4H5N.2C3H4N2.C3H3NO.C3H3NS.C2H2N2S.23C2H6.CH2N4/c1-2-6-9-8(4-1)5-3-7-10-9;1-10-6-7-4-2-3-5-8(7)9-10;1-6-7-4-2-3-5-8(7)10-9-6;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-6-7-4-2-3-5-8(7)10-9-6;1-6-9-7-4-2-3-5-8(7)10-6;4*1-2-4-8-7(3-1)5-6-9-8;1-5-9-7-6(10-5)3-2-4-8-7;1-5-9-6-3-2-4-8-7(6)10-5;2*1-2-7-6(8-4-1)3-5-9-7;2*1-2-6-3-5-9-7(6)8-4-1;1-4-9-5-6(10-4)8-3-2-7-5;2*1-4-9-6-5(1)7-2-3-8-6;2*1-2-7-3-4-8-5(7)6-1;1-5-4-6-2-3-7-5;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1;23*1-2;1-2-4-5-3-1/h1-7H;2-6H,1H3;2-5H,1H3,(H,9,10);2*1-6H;2*2-5H,1H3;2*1-6,9H;2*1-6H;2*2-4H,1H3;4*1-5H;2-3H,1H3;2*1-4H;2*1-4H;2-4H,1H3;1-5H;1-5H;2*1-3H,(H,4,5);2*1-3H;1-2H;23*1-2H3;1H,(H,2,3,4,5)/p+1.

What are the key properties of 1-benzofuran;1-benzothiophene;ethane;bis(imidazo[2,1-b][1,3]thiazole);1H-imidazole;bis(1H-indole);2-methyl-1,3-benzothiazole;3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;2-methyl-1H-indazol-2-ium;2-methylpyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;1,8-naphthyridine;1,2-oxazole;1H-pyrazole;pyridine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3-thiazole;bis(thieno[2,3-b]pyrazine);bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine)?

1-benzofuran;1-benzothiophene;ethane;bis(imidazo[2,1-b][1,3]thiazole);1H-imidazole;bis(1H-indole);2-methyl-1,3-benzothiazole;3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;2-methyl-1H-indazol-2-ium;2-methylpyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;1,8-naphthyridine;1,2-oxazole;1H-pyrazole;pyridine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3-thiazole;bis(thieno[2,3-b]pyrazine);bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine) has a molecular weight of 4315.32 g/mol, XLogP of 72.38, 0 rotatable bonds, 8 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran;1-benzothiophene;ethane;bis(imidazo[2,1-b][1,3]thiazole);1H-imidazole;bis(1H-indole);2-methyl-1,3-benzothiazole;3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;2-methyl-1H-indazol-2-ium;2-methylpyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyrazine;2-methyl-[1,3]thiazolo[4,5-b]pyridine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;1,8-naphthyridine;1,2-oxazole;1H-pyrazole;pyridine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3-thiazole;bis(thieno[2,3-b]pyrazine);bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine) is sourced from PubChem (CID 162016640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).