2-[6-[(1-ethoxy-4-methyl-1-oxidanylidene-pentan-2-yl)amino]-5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-4-yl]ethanoic acid

Systemtic Name: 2-[6-[(1-ethoxy-4-methyl-1-oxidanylidene-pentan-2-yl)amino]-5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-4-yl]ethanoic acid Openeye Name: 2-[6-[(1-ethoxycarbonyl-3-methyl-butyl)amino]-5-oxo-2-(2-thienyl)-1,4-thiazepan-4-yl]acetic acid CAS Name: 2-[6-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid IUPAC Name: 2-[6-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid Traditional Name: 2-[6-[(1-carbethoxy-3-methyl-butyl)amino]-5-keto-2-(2-thienyl)-1,4-thiazepan-4-yl]acetic acid Formula: C19H28N2O5S2 MolecularWeight: 428.56602

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CC(C)C)NC1CSC(CN(C1=O)CC(=O)O)C2=CC=CS2

Isomeric SMILES

CCOC(=O)C(CC(C)C)NC1CSC(CN(C1=O)CC(=O)O)C2=CC=CS2

InChI

InChI=1S/C19H28N2O5S2/c1-4-26-19(25)13(8-12(2)3)20-14-11-28-16(15-6-5-7-27-15)9-21(18(14)24)10-17(22)23/h5-7,12-14,16,20H,4,8-11H2,1-3H3,(H,22,23)