S98
Summary
| Name: | 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
| Synonyms: | 1-(2-thienyl)methyl-2-amino-lin-Benzogunaine |
| Formula: | C14 H12 N6 O S |
| Formal charge: | 0 |
| Formula weight: | 312.35 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
| OpenEye OEToolkits | 1.5.0 | 6-amino-2-(thiophen-2-ylmethylamino)-1,7-dihydroimidazo[5,4-g]quinazolin-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1c2cc3nc(nc3cc2N=C(N)N1)NCc4sccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=Nc2cc3nc(NCc4sccc4)[nH]c3cc2C(=O)N1 |
| SMILES | CACTVS | 3.341 | NC1=Nc2cc3nc(NCc4sccc4)[nH]c3cc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N |
| InChI | InChI | 1.03 | InChI=1S/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21) |
| InChIKey | InChI | 1.03 | IQKMJWDYMFWZRF-UHFFFAOYSA-N |
