[(E)-4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-3-(phenylcarbonylsulfanyl)pent-3-enyl] benzoate

Systemtic Name: [(E)-4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-3-(phenylcarbonylsulfanyl)pent-3-enyl] benzoate Openeye Name: [(E)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-benzoylsulfanyl-pent-3-enyl] benzoate CAS Name: benzoic acid [(E)-4-[(4-amino-2-methyl-5-pyrimidinyl)methyl-formylamino]-3-(benzoylthio)pent-3-enyl] ester IUPAC Name: [(E)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate Traditional Name: benzoic acid [(E)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-(benzoylthio)pent-3-enyl] ester Formula: C26H26N4O4S MolecularWeight: 490.57404

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3)C

Isomeric SMILES

CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\CCOC(=O)C2=CC=CC=C2)/SC(=O)C3=CC=CC=C3)/C

InChI

InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18+