ethyl 4-[[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyridin-3-yl]carbamothioylamino]azepane-1-carboxylate

Systemtic Name: ethyl 4-[[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyridin-3-yl]carbamothioylamino]azepane-1-carboxylate Openeye Name: ethyl 4-[[2-[[5-(hydroxymethyl)-2-furyl]methylamino]-3-pyridyl]carbamothioylamino]azepane-1-carboxylate CAS Name: 4-[[[[2-[[5-(hydroxymethyl)-2-furanyl]methylamino]-3-pyridinyl]amino]-sulfanylidenemethyl]amino]-1-azepanecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyridin-3-yl]carbamothioylamino]azepane-1-carboxylate Traditional Name: 4-[[2-[(5-methylol-2-furyl)methylamino]-3-pyridyl]thiocarbamoylamino]azepane-1-carboxylic acid ethyl ester Formula: C21H29N5O4S MolecularWeight: 447.55106

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCCC(CC1)NC(=S)NC2=C(N=CC=C2)NCC3=CC=C(O3)CO

Isomeric SMILES

CCOC(=O)N1CCCC(CC1)NC(=S)NC2=C(N=CC=C2)NCC3=CC=C(O3)CO

InChI

InChI=1S/C21H29N5O4S/c1-2-29-21(28)26-11-4-5-15(9-12-26)24-20(31)25-18-6-3-10-22-19(18)23-13-16-7-8-17(14-27)30-16/h3,6-8,10,15,27H,2,4-5,9,11-14H2,1H3,(H,22,23)(H2,24,25,31)