[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl] 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate CAS Name: 3-[4,6-dimethyl-2-(methylthio)-5-pyrimidinyl]propanoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate Traditional Name: 3-[4,6-dimethyl-2-(methylthio)pyrimidin-5-yl]propionic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl] ester Formula: C21H25N3O5S MolecularWeight: 431.5053

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SC)C)CCC(=O)OCC(=O)NC2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

CC1=C(C(=NC(=N1)SC)C)CCC(=O)OCC(=O)NC2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C21H25N3O5S/c1-13-16(14(2)23-21(22-13)30-3)6-8-20(26)29-12-19(25)24-15-5-7-17-18(11-15)28-10-4-9-27-17/h5,7,11H,4,6,8-10,12H2,1-3H3,(H,24,25)