U7S
Summary
| Name: | 2-{[3-({[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methyl}amino)propyl]amino}quinolin-4(1H)-one |
| Formula: | C20 H21 Br F N3 O S |
| Formal charge: | 0 |
| Formula weight: | 450.368 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[3-({[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methyl}amino)propyl]amino}quinolin-4(1H)-one |
| OpenEye OEToolkits | 2.0.7 | 2-[3-[[4-bromanyl-5-(1-fluoranylethenyl)-3-methyl-thiophen-2-yl]methylamino]propylamino]-1~{H}-quinolin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3(c(Br)c(c(CNCCCNC=1Nc2c(C(C=1)=O)cccc2)s3)C)\C(=C)F |
| InChI | InChI | 1.03 | InChI=1S/C20H21BrFN3OS/c1-12-17(27-20(13(2)22)19(12)21)11-23-8-5-9-24-18-10-16(26)14-6-3-4-7-15(14)25-18/h3-4,6-7,10,23H,2,5,8-9,11H2,1H3,(H2,24,25,26) |
| InChIKey | InChI | 1.03 | BGJMKHPWCFXMOW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(Br)c(sc1CNCCCNC2=CC(=O)c3ccccc3N2)C(F)=C |
| SMILES | CACTVS | 3.385 | Cc1c(Br)c(sc1CNCCCNC2=CC(=O)c3ccccc3N2)C(F)=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc(c1Br)C(=C)F)CNCCCNC2=CC(=O)c3ccccc3N2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc(c1Br)C(=C)F)CNCCCNC2=CC(=O)c3ccccc3N2 |
