Methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-ylbenzotriazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-ylthieno[2,3-b]pyridine
C118H135N17O5S5 — CID 157217197
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-ylbenzotriazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-ylthieno[2,3-b]pyridine
SMILESC.CC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2s1.CC(C)c1cc2cccnc2o1.CC(C)c1cc2cccnc2s1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccncc2o1.CC(C)c1nc2ccncc2s1.CC(C)c1nc2ncccc2o1.CC(C)c1nc2ncccc2s1.CC(C)n1nc2ccccc2n1
InChIInChI=1S/C11H12O.C11H12S.C10H12N2.2C10H11NO.2C10H11NS.C9H11N3.2C9H10N2O.2C9H10N2S.CH4/c2*1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)12-10-8-5-3-4-6-9(8)11-12;1-6(2)9-11-7-3-4-10-5-8(7)12-9;1-6(2)9-11-8-7(12-9)4-3-5-10-8;1-6(2)9-11-7-3-4-10-5-8(7)12-9;1-6(2)9-11-8-7(12-9)4-3-5-10-8;/h2*3-8H,1-2H3;3-7H,1-2H3,(H,11,12);5*3-7H,1-2H3;4*3-6H,1-2H3;1H4
InChIKeyASOCIIREGVEMIY-UHFFFAOYSA-N
MW2031.83 g/mol
LogP35.98
Rot. Bonds12
About Methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-ylbenzotriazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-ylthieno[2,3-b]pyridine
Methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-ylbenzotriazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-ylthieno[2,3-b]pyridine (PubChem CID 157217197) has the molecular formula C118H135N17O5S5 and a molecular weight of 2031.83 g/mol. Its IUPAC name is methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-ylbenzotriazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-ylthieno[2,3-b]pyridine.
Molecular Properties
| Compound Name | Methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-ylbenzotriazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-ylthieno[2,3-b]pyridine |
|---|---|
| PubChem CID | 157217197 |
| Molecular Formula | C118H135N17O5S5 |
| Molecular Weight | 2031.83 g/mol |
| Exact Mass | 2029.94 |
| IUPAC Name | methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-ylbenzotriazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-ylthieno[2,3-b]pyridine |
| SMILES | C.CC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2s1.CC(C)c1cc2cccnc2o1.CC(C)c1cc2cccnc2s1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccncc2o1.CC(C)c1nc2ccncc2s1.CC(C)c1nc2ncccc2o1.CC(C)c1nc2ncccc2s1.CC(C)n1nc2ccccc2n1 |
| InChI | InChI=1S/C11H12O.C11H12S.C10H12N2.2C10H11NO.2C10H11NS.C9H11N3.2C9H10N2O.2C9H10N2S.CH4/c2*1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)12-10-8-5-3-4-6-9(8)11-12;1-6(2)9-11-7-3-4-10-5-8(7)12-9;1-6(2)9-11-8-7(12-9)4-3-5-10-8;1-6(2)9-11-7-3-4-10-5-8(7)12-9;1-6(2)9-11-8-7(12-9)4-3-5-10-8;/h2*3-8H,1-2H3;3-7H,1-2H3,(H,11,12);5*3-7H,1-2H3;4*3-6H,1-2H3;1H4 |
| InChIKey | ASOCIIREGVEMIY-UHFFFAOYSA-N |
| XLogP | 35.98 |
| TPSA | 279.77 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 145 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2031.83 |
| LogP ≤ 5 | 35.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of Methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-ylbenzotriazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-ylthieno[2,3-b]pyridine?
The IUPAC name of Methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-ylbenzotriazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-ylthieno[2,3-b]pyridine (CID 157217197) is methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-ylbenzotriazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-ylthieno[2,3-b]pyridine.
What is the SMILES notation for Methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-ylbenzotriazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-ylthieno[2,3-b]pyridine?
The canonical SMILES for Methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-ylbenzotriazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-ylthieno[2,3-b]pyridine is C.CC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2s1.CC(C)c1cc2cccnc2o1.CC(C)c1cc2cccnc2s1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccncc2o1.CC(C)c1nc2ccncc2s1.CC(C)c1nc2ncccc2o1.CC(C)c1nc2ncccc2s1.CC(C)n1nc2ccccc2n1.
What is the InChIKey of Methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-ylbenzotriazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-ylthieno[2,3-b]pyridine?
The InChIKey is ASOCIIREGVEMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O.C11H12S.C10H12N2.2C10H11NO.2C10H11NS.C9H11N3.2C9H10N2O.2C9H10N2S.CH4/c2*1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)12-10-8-5-3-4-6-9(8)11-12;1-6(2)9-11-7-3-4-10-5-8(7)12-9;1-6(2)9-11-8-7(12-9)4-3-5-10-8;1-6(2)9-11-7-3-4-10-5-8(7)12-9;1-6(2)9-11-8-7(12-9)4-3-5-10-8;/h2*3-8H,1-2H3;3-7H,1-2H3,(H,11,12);5*3-7H,1-2H3;4*3-6H,1-2H3;1H4.
What are the key properties of Methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-ylbenzotriazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-ylthieno[2,3-b]pyridine?
Methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-ylbenzotriazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-ylthieno[2,3-b]pyridine has a molecular weight of 2031.83 g/mol, XLogP of 35.98, 12 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for Methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-ylbenzotriazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-ylthieno[2,3-b]pyridine is sourced from PubChem (CID 157217197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157217197 — identifiers, structure, computed properties (public domain)
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