9-azanyl-2-[(5-oxidanylidene-2-thiophen-3-yl-1,4-thiazepan-6-yl)amino]nonanoic acid

Systemtic Name: 9-azanyl-2-[(5-oxidanylidene-2-thiophen-3-yl-1,4-thiazepan-6-yl)amino]nonanoic acid Openeye Name: 9-amino-2-[[5-oxo-2-(3-thienyl)-1,4-thiazepan-6-yl]amino]nonanoic acid CAS Name: 9-amino-2-[[5-oxo-2-(3-thiophenyl)-1,4-thiazepan-6-yl]amino]nonanoic acid IUPAC Name: 9-amino-2-[(5-oxo-2-thiophen-3-yl-1,4-thiazepan-6-yl)amino]nonanoic acid Traditional Name: 9-amino-2-[[5-keto-2-(3-thienyl)-1,4-thiazepan-6-yl]amino]pelargonic acid Formula: C18H29N3O3S2 MolecularWeight: 399.57116

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Descriptors Computed from Structure

Canonical SMILES:

C1C(SCC(C(=O)N1)NC(CCCCCCCN)C(=O)O)C2=CSC=C2

Isomeric SMILES

C1C(SCC(C(=O)N1)NC(CCCCCCCN)C(=O)O)C2=CSC=C2

InChI

InChI=1S/C18H29N3O3S2/c19-8-5-3-1-2-4-6-14(18(23)24)21-15-12-26-16(10-20-17(15)22)13-7-9-25-11-13/h7,9,11,14-16,21H,1-6,8,10,12,19H2,(H,20,22)(H,23,24)