7UG
Summary
| Name: | 6-[2-({benzyl[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid |
| Formula: | C31 H31 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 513.647 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[2-({benzyl[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid |
| OpenEye OEToolkits | 2.0.6 | 6-[2-[[(phenylmethyl)-(4-thiophen-3-ylphenyl)carbonyl-amino]methyl]phenoxy]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4c(CN(Cc1ccccc1)C(c3ccc(c2cscc2)cc3)=O)c(ccc4)OCCCCCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C31H31NO4S/c33-30(34)13-5-2-8-19-36-29-12-7-6-11-27(29)22-32(21-24-9-3-1-4-10-24)31(35)26-16-14-25(15-17-26)28-18-20-37-23-28/h1,3-4,6-7,9-12,14-18,20,23H,2,5,8,13,19,21-22H2,(H,33,34) |
| InChIKey | InChI | 1.03 | LCUAKWMXLAJBQD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCCCOc1ccccc1CN(Cc2ccccc2)C(=O)c3ccc(cc3)c4cscc4 |
| SMILES | CACTVS | 3.385 | OC(=O)CCCCCOc1ccccc1CN(Cc2ccccc2)C(=O)c3ccc(cc3)c4cscc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CN(Cc2ccccc2OCCCCCC(=O)O)C(=O)c3ccc(cc3)c4ccsc4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CN(Cc2ccccc2OCCCCCC(=O)O)C(=O)c3ccc(cc3)c4ccsc4 |
