2-[[4-(carboxymethyl)-5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]decanoic acid

Systemtic Name: 2-[[4-(carboxymethyl)-5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]decanoic acid Openeye Name: 2-[[4-(carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]decanoic acid CAS Name: 2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]decanoic acid IUPAC Name: 2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]decanoic acid Traditional Name: 2-[[4-(carboxymethyl)-5-keto-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]capric acid Formula: C21H32N2O5S2 MolecularWeight: 456.61918

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H32N2O5S2/c1-2-3-4-5-6-7-9-15(21(27)28)22-16-14-30-18(17-10-8-11-29-17)12-23(20(16)26)13-19(24)25/h8,10-11,15-16,18,22H,2-7,9,12-14H2,1H3,(H,24,25)(H,27,28)