2-[[4-[(3-chloranyl-4-nitro-phenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfinyl]ethanoate

Systemtic Name: 2-[[4-[(3-chloranyl-4-nitro-phenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfinyl]ethanoate Openeye Name: 2-[[4-[(3-chloro-4-nitro-phenyl)methylamino]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]methylsulfinyl]acetate CAS Name: 2-[[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfinyl]acetate IUPAC Name: 2-[[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfinyl]acetate Traditional Name: 2-[[4-[(3-chloro-4-nitro-benzyl)amino]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]methylsulfinyl]acetate Formula: C20H18ClN4O5S2- MolecularWeight: 493.96372

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C3=C(N=C(N=C3S2)CS(=O)CC(=O)[O-])NCC4=CC(=C(C=C4)[N+](=O)[O-])Cl

Isomeric SMILES

C1CCC2=C(C1)C3=C(N=C(N=C3S2)CS(=O)CC(=O)[O-])NCC4=CC(=C(C=C4)[N+](=O)[O-])Cl

InChI

InChI=1S/C20H19ClN4O5S2/c21-13-7-11(5-6-14(13)25(28)29)8-22-19-18-12-3-1-2-4-15(12)31-20(18)24-16(23-19)9-32(30)10-17(26)27/h5-7H,1-4,8-10H2,(H,26,27)(H,22,23,24)/p-1