C9F

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Summary

Name:[(2~{S},3~{S})-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate
Formula:C22 H26 N2 O4 S
Formal charge:0
Molecular weight:414.518 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6[(2~{S},3~{S})-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
InChIKeyInChI1.03HSUGRBWQSSZJOP-RTWAWAEBSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O
SMILESCACTVS3.385COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O)[CH]2OC(C)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(=O)O[C@@H]1[C@@H](Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
SMILESOpenEye OEToolkits2.0.6CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC