N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxidanylidene-3-prop-2-enyl-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-propanamide

Systemtic Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxidanylidene-3-prop-2-enyl-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-propanamide Openeye Name: 2-(3-allyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide CAS Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-oxo-3-prop-2-enyl-2-thieno[2,3-d]pyrimidinyl)thio]propanamide IUPAC Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide Traditional Name: 2-[(3-allyl-4-keto-thieno[2,3-d]pyrimidin-2-yl)thio]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propionamide Formula: C21H21N3O4S2 MolecularWeight: 443.53914

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC2=C(C=C1)OCCCO2)SC3=NC4=C(C=CS4)C(=O)N3CC=C

Isomeric SMILES

CC(C(=O)NC1=CC2=C(C=C1)OCCCO2)SC3=NC4=C(C=CS4)C(=O)N3CC=C

InChI

InChI=1S/C21H21N3O4S2/c1-3-8-24-20(26)15-7-11-29-19(15)23-21(24)30-13(2)18(25)22-14-5-6-16-17(12-14)28-10-4-9-27-16/h3,5-7,11-13H,1,4,8-10H2,2H3,(H,22,25)