A1DON
Summary
| Name: | 4-{[(thiophen-2-yl)methyl]amino}quinazolin-2(1H)-one |
| Formula: | C13 H11 N3 O S |
| Formal charge: | 0 |
| Formula weight: | 257.311 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-{[(thiophen-2-yl)methyl]amino}quinazolin-2(1H)-one |
| OpenEye OEToolkits | 3.1.0.0 | 4-(thiophen-2-ylmethylamino)-1~{H}-quinazolin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1N=C(NCc2cccs2)c2ccccc2N1 |
| InChI | InChI | 1.06 | InChI=1S/C13H11N3OS/c17-13-15-11-6-2-1-5-10(11)12(16-13)14-8-9-4-3-7-18-9/h1-7H,8H2,(H2,14,15,16,17) |
| InChIKey | InChI | 1.06 | QCEKZRXZIMZYNC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1Nc2ccccc2C(=N1)NCc3sccc3 |
| SMILES | CACTVS | 3.385 | O=C1Nc2ccccc2C(=N1)NCc3sccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)C(=NC(=O)N2)NCc3cccs3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)C(=NC(=O)N2)NCc3cccs3 |
