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

Systemtic Name: 2-[[4-[(3-chloranyl-4-nitro-phenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]ethanoic acid Openeye Name: 2-[[4-[(3-chloro-4-nitro-phenyl)methylamino]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]methoxy]acetic acid CAS Name: 2-[[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]acetic acid IUPAC Name: 2-[[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methoxy]acetic acid Traditional Name: 2-[[4-[(3-chloro-4-nitro-benzyl)amino]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]methoxy]acetic acid Formula: C20H19ClN4O5S MolecularWeight: 462.90666

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H19ClN4O5S/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)9-30-10-17(26)27/h5-7H,1-4,8-10H2,(H,26,27)(H,22,23,24)