4-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[5-nitro-6-[2-(2-thienyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[5-nitro-6-(2-thiophen-2-ylethylamino)-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[5-nitro-6-[2-(2-thienyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid Formula: C17H15N5O4S MolecularWeight: 385.3971

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Descriptors Computed from Structure

Canonical SMILES:

C1=CSC(=C1)CCNC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CSC(=C1)CCNC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C17H15N5O4S/c23-17(24)11-3-5-12(6-4-11)21-16-14(22(25)26)15(19-10-20-16)18-8-7-13-2-1-9-27-13/h1-6,9-10H,7-8H2,(H,23,24)(H2,18,19,20,21)