C122H108N26O5S4 — CID 157497418
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene (PubChem CID 157497418) has the molecular formula C122H108N26O5S4 and a molecular weight of 2146.65 g/mol. Its IUPAC name is 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene.
| Compound Name | 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene |
|---|---|
| PubChem CID | 157497418 |
| Molecular Formula | C122H108N26O5S4 |
| Molecular Weight | 2146.65 g/mol |
| Exact Mass | 2144.79 |
| IUPAC Name | 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene |
| SMILES | C1=Cc2ccccc2C1.C1=Nc2ccccc2C1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cocn1.c1cscn1.c1nn[nH]n1 |
| InChI | InChI=1S/2C9H7N.C9H8.2C8H6N2.C8H7N.C8H6O.C8H6S.C7H5NO.C7H5NS.C5H5N.2C4H4N2.C4H5N.C4H4O.C4H4S.2C3H4N2.2C3H3NO.C3H3NS.CH2N4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1/h2*1-7H;1-6H,7H2;2*1-6H;1-4,6H,5H2;2*1-6H;2*1-5H;1-5H;2*1-4H;1-5H;2*1-4H;2*1-3H,(H,4,5);3*1-3H;1H,(H,2,3,4,5) |
| InChIKey | BXZNSVMIJWSDMK-UHFFFAOYSA-N |
| XLogP | 29.98 |
| TPSA | 411.91 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | |
| Heavy Atoms | 157 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2146.65 |
| LogP ≤ 5 | 29.98 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 31 |