B98
Summary
| Name: | (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one |
| Formula: | C13 H15 N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 277.342 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one |
| OpenEye OEToolkits | 1.5.0 | (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-f][1,4]diazepin-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2NC(CNc1c3cc(OC)ccc3sc12)CN |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc2sc3C(=O)N[C@H](CN)CNc3c2c1 |
| SMILES | CACTVS | 3.341 | COc1ccc2sc3C(=O)N[CH](CN)CNc3c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc2c(c1)c3c(s2)C(=O)N[C@@H](CN3)CN |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc2c(c1)c3c(s2)C(=O)NC(CN3)CN |
| InChI | InChI | 1.03 | InChI=1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/t7-/m1/s1 |
| InChIKey | InChI | 1.03 | TXYKBKYDFZQOCB-SSDOTTSWSA-N |
