C78H71N11O13S6 — CID 157177822
N-(3-cyano-4-ethyl-5-methylfuran-2-yl)furan-2-carboxamide;(3-cyano-4-ethyl-5-methylfuran-2-yl) furan-2-carboxylate;N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-1H-pyrrole-2-carboxamide;(3-cyano-4-ethyl-5-methylthiophen-2-yl) 1H-pyrrole-2-carboxylate;N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)thiophene-2-carboxamide;(3-cyano-4-ethyl-5-methylthiophen-2-yl) thiophene-2-carboxylate (PubChem CID 157177822) has the molecular formula C78H71N11O13S6 and a molecular weight of 1562.89 g/mol. Its IUPAC name is N-(3-cyano-4-ethyl-5-methylfuran-2-yl)furan-2-carboxamide;(3-cyano-4-ethyl-5-methylfuran-2-yl) furan-2-carboxylate;N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-1H-pyrrole-2-carboxamide;(3-cyano-4-ethyl-5-methylthiophen-2-yl) 1H-pyrrole-2-carboxylate;N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)thiophene-2-carboxamide;(3-cyano-4-ethyl-5-methylthiophen-2-yl) thiophene-2-carboxylate.
| Compound Name | N-(3-cyano-4-ethyl-5-methylfuran-2-yl)furan-2-carboxamide;(3-cyano-4-ethyl-5-methylfuran-2-yl) furan-2-carboxylate;N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-1H-pyrrole-2-carboxamide;(3-cyano-4-ethyl-5-methylthiophen-2-yl) 1H-pyrrole-2-carboxylate;N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)thiophene-2-carboxamide;(3-cyano-4-ethyl-5-methylthiophen-2-yl) thiophene-2-carboxylate |
|---|---|
| PubChem CID | 157177822 |
| Molecular Formula | C78H71N11O13S6 |
| Molecular Weight | 1562.89 g/mol |
| Exact Mass | 1561.36 |
| IUPAC Name | N-(3-cyano-4-ethyl-5-methylfuran-2-yl)furan-2-carboxamide;(3-cyano-4-ethyl-5-methylfuran-2-yl) furan-2-carboxylate;N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-1H-pyrrole-2-carboxamide;(3-cyano-4-ethyl-5-methylthiophen-2-yl) 1H-pyrrole-2-carboxylate;N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)thiophene-2-carboxamide;(3-cyano-4-ethyl-5-methylthiophen-2-yl) thiophene-2-carboxylate |
| SMILES | CCc1c(C)oc(NC(=O)c2ccco2)c1C#N.CCc1c(C)oc(OC(=O)c2ccco2)c1C#N.CCc1c(C)sc(NC(=O)c2ccc[nH]2)c1C#N.CCc1c(C)sc(NC(=O)c2cccs2)c1C#N.CCc1c(C)sc(OC(=O)c2ccc[nH]2)c1C#N.CCc1c(C)sc(OC(=O)c2cccs2)c1C#N |
| InChI | InChI=1S/C13H13N3OS.C13H12N2O3.C13H12N2O2S.C13H12N2OS2.C13H11NO4.C13H11NO2S2/c1-3-9-8(2)18-13(10(9)7-14)16-12(17)11-5-4-6-15-11;1-3-9-8(2)18-13(10(9)7-14)15-12(16)11-5-4-6-17-11;1-3-9-8(2)18-13(10(9)7-14)17-12(16)11-5-4-6-15-11;1-3-9-8(2)18-13(10(9)7-14)15-12(16)11-5-4-6-17-11;1-3-9-8(2)17-13(10(9)7-14)18-12(15)11-5-4-6-16-11;1-3-9-8(2)18-13(10(9)7-14)16-12(15)11-5-4-6-17-11/h4-6,15H,3H2,1-2H3,(H,16,17);4-6H,3H2,1-2H3,(H,15,16);4-6,15H,3H2,1-2H3;4-6H,3H2,1-2H3,(H,15,16);2*4-6H,3H2,1-2H3 |
| InChIKey | AOFKRMOIICIPEE-UHFFFAOYSA-N |
| XLogP | 19.39 |
| TPSA | 393.08 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 108 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1562.89 |
| LogP ≤ 5 | 19.39 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 25 |