(E)-3-[1-(phenylmethyl)pyrazol-4-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid

Systemtic Name: (E)-3-[1-(phenylmethyl)pyrazol-4-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid Openeye Name: (E)-3-(1-benzylpyrazol-4-yl)-2-(5-pyrrolidin-1-ylsulfonyl-2-thienyl)prop-2-enoic acid CAS Name: (E)-3-[1-(phenylmethyl)-4-pyrazolyl]-2-[5-(1-pyrrolidinylsulfonyl)-2-thiophenyl]-2-propenoic acid IUPAC Name: (E)-3-(1-benzylpyrazol-4-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid Traditional Name: (E)-3-(1-benzylpyrazol-4-yl)-2-(5-pyrrolidinosulfonyl-2-thienyl)acrylic acid Formula: C21H21N3O4S2 MolecularWeight: 443.53914

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC=C(S2)C(=CC3=CN(N=C3)CC4=CC=CC=C4)C(=O)O

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC=C(S2)/C(=C/C3=CN(N=C3)CC4=CC=CC=C4)/C(=O)O

InChI

InChI=1S/C21H21N3O4S2/c25-21(26)18(12-17-13-22-23(15-17)14-16-6-2-1-3-7-16)19-8-9-20(29-19)30(27,28)24-10-4-5-11-24/h1-3,6-9,12-13,15H,4-5,10-11,14H2,(H,25,26)/b18-12-