C115H107N31O3S4 — CID 157165748
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine (PubChem CID 157165748) has the molecular formula C115H107N31O3S4 and a molecular weight of 2099.60 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine.
| Compound Name | 1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine |
|---|---|
| PubChem CID | 157165748 |
| Molecular Formula | C115H107N31O3S4 |
| Molecular Weight | 2099.60 g/mol |
| Exact Mass | 2097.81 |
| IUPAC Name | 1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine |
| SMILES | C1=CN=NC1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncncn1 |
| InChI | InChI=1S/3C9H7N.C8H6N2.C8H7N.C8H6S.C7H6N2.C5H5N.4C4H4N2.C4H5N.C4H4O.C4H4S.C3H3N3.3C3H4N2.2C3H3NO.2C3H3NS/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;2*1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-3-4-1;2*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/h3*1-7H;1-6H;1-6,9H;1-6H;1-5H,(H,8,9);1-5H;4*1-4H;1-5H;2*1-4H;1-3H;1-3H,(H,4,5);1-2H,3H2;1-3H,(H,4,5);4*1-3H |
| InChIKey | AMWRIWCGEHWDEB-UHFFFAOYSA-N |
| XLogP | 27.29 |
| TPSA | 452.45 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | |
| Heavy Atoms | 153 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2099.60 |
| LogP ≤ 5 | 27.29 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 33 |