4-(3-azanyl-3-carboxy-2-ethyl-2-thiophen-2-yl-heptyl)benzoic acid; 1,3-diazabicyclo[2.1.0]pent-4-ene

Systemtic Name: 4-(3-azanyl-3-carboxy-2-ethyl-2-thiophen-2-yl-heptyl)benzoic acid; 1,3-diazabicyclo[2.1.0]pent-4-ene Openeye Name: 4-[3-amino-3-carboxy-2-ethyl-2-(2-thienyl)heptyl]benzoic acid; 1,3-diazabicyclo[2.1.0]pent-4-ene CAS Name: 4-(3-amino-3-carboxy-2-ethyl-2-thiophen-2-ylheptyl)benzoic acid; 1,3-diazabicyclo[2.1.0]pent-4-ene IUPAC Name: 4-(3-amino-3-carboxy-2-ethyl-2-thiophen-2-ylheptyl)benzoic acid; 1,3-diazabicyclo[2.1.0]pent-4-ene Traditional Name: 4-[3-amino-3-carboxy-2-ethyl-2-(2-thienyl)heptyl]benzoic acid; 1,3-diazabicyclo[2.1.0]pent-4-ene Formula: C24H31N3O4S MolecularWeight: 457.58564

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)O)(C(CC)(CC1=CC=C(C=C1)C(=O)O)C2=CC=CS2)N.C1NC2=CN21

Isomeric SMILES

CCCCC(C(=O)O)(C(CC)(CC1=CC=C(C=C1)C(=O)O)C2=CC=CS2)N.C1NC2=CN21

InChI

InChI=1S/C21H27NO4S.C3H4N2/c1-3-5-12-21(22,19(25)26)20(4-2,17-7-6-13-27-17)14-15-8-10-16(11-9-15)18(23)24;1-3-4-2-5(1)3/h6-11,13H,3-5,12,14,22H2,1-2H3,(H,23,24)(H,25,26);1,4H,2H2