5-[(3aS,4S,6aR)-3-[2-(4-methyl-1,3-benzodioxol-5-yl)-2-nitro-ethanoyl]-2-oxidanylidene-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

Systemtic Name: 5-[(3aS,4S,6aR)-3-[2-(4-methyl-1,3-benzodioxol-5-yl)-2-nitro-ethanoyl]-2-oxidanylidene-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid Openeye Name: 5-[(3aS,4S,6aR)-3-[2-(4-methyl-1,3-benzodioxol-5-yl)-2-nitro-acetyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid CAS Name: 5-[(3aS,4S,6aR)-3-[2-(4-methyl-1,3-benzodioxol-5-yl)-2-nitro-1-oxoethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid IUPAC Name: 5-[(3aS,4S,6aR)-3-[2-(4-methyl-1,3-benzodioxol-5-yl)-2-nitroacetyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid Traditional Name: 5-[(3aS,4S,6aR)-2-keto-3-[2-(4-methyl-1,3-benzodioxol-5-yl)-2-nitro-acetyl]-3a,4,6,6a-tetrahydro-1H-thien[3,4-d]imidazol-4-yl]valeric acid Formula: C20H23N3O8S MolecularWeight: 465.47692

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC2=C1OCO2)C(C(=O)N3C4C(CSC4CCCCC(=O)O)NC3=O)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC2=C1OCO2)C(C(=O)N3[C@H]4[C@H](CS[C@H]4CCCCC(=O)O)NC3=O)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O8S/c1-10-11(6-7-13-18(10)31-9-30-13)16(23(28)29)19(26)22-17-12(21-20(22)27)8-32-14(17)4-2-3-5-15(24)25/h6-7,12,14,16-17H,2-5,8-9H2,1H3,(H,21,27)(H,24,25)/t12-,14-,16?,17-/m0/s1