A1I9C
Summary
| Name: | [4-[(4-sulfamoylphenyl)carbamothioylamino]phenyl] ~{N}-methyl-~{N}-[(3~{S})-3-naphthalen-1-yloxy-3-thiophen-2-yl-propyl]carbamate |
| Formula: | C32 H30 N4 O5 S3 |
| Formal charge: | 0 |
| Formula weight: | 646.799 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [4-[(4-sulfamoylphenyl)carbamothioylamino]phenyl] ~{N}-methyl-~{N}-[(3~{S})-3-naphthalen-1-yloxy-3-thiophen-2-yl-propyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H30N4O5S3/c1-36(20-19-29(30-10-5-21-43-30)41-28-9-4-7-22-6-2-3-8-27(22)28)32(37)40-25-15-11-23(12-16-25)34-31(42)35-24-13-17-26(18-14-24)44(33,38)39/h2-18,21,29H,19-20H2,1H3,(H2,33,38,39)(H2,34,35,42)/t29-/m0/s1 |
| InChIKey | InChI | 1.06 | YEPVTDPNJSKFQI-LJAQVGFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CC[C@H](Oc1cccc2ccccc12)c3sccc3)C(=O)Oc4ccc(NC(=S)Nc5ccc(cc5)[S](N)(=O)=O)cc4 |
| SMILES | CACTVS | 3.385 | CN(CC[CH](Oc1cccc2ccccc12)c3sccc3)C(=O)Oc4ccc(NC(=S)Nc5ccc(cc5)[S](N)(=O)=O)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(CC[C@@H](c1cccs1)Oc2cccc3c2cccc3)C(=O)Oc4ccc(cc4)NC(=S)Nc5ccc(cc5)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(CCC(c1cccs1)Oc2cccc3c2cccc3)C(=O)Oc4ccc(cc4)NC(=S)Nc5ccc(cc5)S(=O)(=O)N |
