BC0
Summary
| Name: | 2-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-N-(prop-2-en-1-yl)-7,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine |
| Formula: | C20 H19 Cl N4 S2 |
| Formal charge: | 0 |
| Formula weight: | 414.975 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-N-(prop-2-en-1-yl)-7,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 2.0.6 | 5-[(4-chlorophenyl)methylsulfanyl]-11-methyl-~{N}-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,12-pentaen-3-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N4(C=Cc3c1c(nc(nc1NC\C=C)SCc2ccc(cc2)Cl)sc3C4)C |
| InChI | InChI | 1.03 | InChI=1S/C20H19ClN4S2/c1-3-9-22-18-17-15-8-10-25(2)11-16(15)27-19(17)24-20(23-18)26-12-13-4-6-14(21)7-5-13/h3-8,10H,1,9,11-12H2,2H3,(H,22,23,24) |
| InChIKey | InChI | 1.03 | BXZWDXRSYVMRMU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1Cc2sc3nc(SCc4ccc(Cl)cc4)nc(NCC=C)c3c2C=C1 |
| SMILES | CACTVS | 3.385 | CN1Cc2sc3nc(SCc4ccc(Cl)cc4)nc(NCC=C)c3c2C=C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1Cc2c(c3c(nc(nc3s2)SCc4ccc(cc4)Cl)NCC=C)C=C1 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1Cc2c(c3c(nc(nc3s2)SCc4ccc(cc4)Cl)NCC=C)C=C1 |
