(3S)-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxylic acid

Systemtic Name: (3S)-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxylic acid Openeye Name: (3S)-2,2-dimethyl-4-[[5-(2-pyridyl)-2-thienyl]sulfonyl]-1,4-thiazepane-3-carboxylic acid CAS Name: (3S)-2,2-dimethyl-4-[[5-(2-pyridinyl)-2-thiophenyl]sulfonyl]-1,4-thiazepane-3-carboxylic acid IUPAC Name: (3S)-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxylic acid Traditional Name: (3S)-2,2-dimethyl-4-[[5-(2-pyridyl)-2-thienyl]sulfonyl]-1,4-thiazepane-3-carboxylic acid Formula: C17H20N2O4S3 MolecularWeight: 412.5467

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(N(CCCS1)S(=O)(=O)C2=CC=C(S2)C3=CC=CC=N3)C(=O)O)C

Isomeric SMILES

CC1([C@@H](N(CCCS1)S(=O)(=O)C2=CC=C(S2)C3=CC=CC=N3)C(=O)O)C

InChI

InChI=1S/C17H20N2O4S3/c1-17(2)15(16(20)21)19(10-5-11-24-17)26(22,23)14-8-7-13(25-14)12-6-3-4-9-18-12/h3-4,6-9,15H,5,10-11H2,1-2H3,(H,20,21)/t15-/m0/s1