WK9
Summary
| Name: | (1R,2S)-2-{[(2M)-4'-(methoxycarbonyl)-4,5-dihydro-2'H,3H-[2,3'-bi-1lambda~4~-thiophen]-5'-yl]carbamoyl}cyclohexane-1-carboxylic acid |
| Formula: | C18 H25 N O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 399.525 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S)-2-{[(2M)-4'-(methoxycarbonyl)-4,5-dihydro-2'H,3H-[2,3'-bi-1lambda~4~-thiophen]-5'-yl]carbamoyl}cyclohexane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S})-2-[[3-(3,4-dihydro-2~{H}-thiophen-5-yl)-4-methoxycarbonyl-2~{H}-thiophen-5-yl]carbamoyl]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1CCCCC1C(=O)NC1=SCC(C2=SCCC2)=C1C(=O)OC |
| InChI | InChI | 1.06 | InChI=1S/C18H25NO5S2/c1-24-18(23)14-12(13-7-4-8-25-13)9-26-16(14)19-15(20)10-5-2-3-6-11(10)17(21)22/h10-11,25-26H,2-9H2,1H3,(H,19,20)(H,21,22)/t10-,11+/m0/s1 |
| InChIKey | InChI | 1.06 | HVVXCXSHYYKYKR-WDEREUQCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)C1=C(C[SH]=C1NC(=O)[C@H]2CCCC[C@H]2C(O)=O)C3=[SH]CCC3 |
| SMILES | CACTVS | 3.385 | COC(=O)C1=C(C[SH]=C1NC(=O)[CH]2CCCC[CH]2C(O)=O)C3=[SH]CCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC(=O)C1=C(CS=C1NC(=O)[C@H]2CCCC[C@H]2C(=O)O)C3=SCCC3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC(=O)C1=C(CS=C1NC(=O)C2CCCCC2C(=O)O)C3=SCCC3 |
