A1AFT
Summary
| Name: | (5M)-5-(3-bromo-4-fluorophenyl)-6-ethynyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4(3H)-one |
| Formula: | C20 H14 Br F2 N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 478.31 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5M)-5-(3-bromo-4-fluorophenyl)-6-ethynyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4(3H)-one |
| OpenEye OEToolkits | 2.0.7 | 5-(3-bromanyl-4-fluoranyl-phenyl)-6-ethynyl-3-[2-(3-fluoranyl-3-methyl-azetidin-1-yl)-2-oxidanylidene-ethyl]thieno[2,3-d]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1(F)CN(C1)C(=O)CN1C=Nc2sc(C#C)c(c2C1=O)c1ccc(F)c(Br)c1 |
| InChI | InChI | 1.06 | InChI=1S/C20H14BrF2N3O2S/c1-3-14-16(11-4-5-13(22)12(21)6-11)17-18(29-14)24-10-25(19(17)28)7-15(27)26-8-20(2,23)9-26/h1,4-6,10H,7-9H2,2H3 |
| InChIKey | InChI | 1.06 | YKNBSYYYBWQJQW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(F)CN(C1)C(=O)CN2C=Nc3sc(C#C)c(c4ccc(F)c(Br)c4)c3C2=O |
| SMILES | CACTVS | 3.385 | CC1(F)CN(C1)C(=O)CN2C=Nc3sc(C#C)c(c4ccc(F)c(Br)c4)c3C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CN(C1)C(=O)CN2C=Nc3c(c(c(s3)C#C)c4ccc(c(c4)Br)F)C2=O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CN(C1)C(=O)CN2C=Nc3c(c(c(s3)C#C)c4ccc(c(c4)Br)F)C2=O)F |
