N-[6-azanyl-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-4-oxidanylidene-1H-pyrimidin-5-yl]-2-fluoranyl-benzamide

Systemtic Name: N-[6-azanyl-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-4-oxidanylidene-1H-pyrimidin-5-yl]-2-fluoranyl-benzamide Openeye Name: N-[6-amino-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]sulfanyl-4-oxo-1H-pyrimidin-5-yl]-2-fluoro-benzamide CAS Name: N-[6-amino-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]thio]-4-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide IUPAC Name: N-[6-amino-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide Traditional Name: N-[6-amino-4-keto-2-[[2-keto-2-(piperonylamino)ethyl]thio]-1H-pyrimidin-5-yl]-2-fluoro-benzamide Formula: C21H18FN5O5S MolecularWeight: 471.461523

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC(=O)CSC3=NC(=O)C(=C(N3)N)NC(=O)C4=CC=CC=C4F

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC(=O)CSC3=NC(=O)C(=C(N3)N)NC(=O)C4=CC=CC=C4F

InChI

InChI=1S/C21H18FN5O5S/c22-13-4-2-1-3-12(13)19(29)25-17-18(23)26-21(27-20(17)30)33-9-16(28)24-8-11-5-6-14-15(7-11)32-10-31-14/h1-7H,8-10H2,(H,24,28)(H,25,29)(H3,23,26,27,30)