[2-(2-azanyl-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)-4-methoxy-6-nitro-phenyl] 2-methylbenzoate

Systemtic Name: [2-(2-azanyl-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)-4-methoxy-6-nitro-phenyl] 2-methylbenzoate Openeye Name: [2-(2-amino-3-cyano-4H-benzothiopheno[3,2-b]pyran-4-yl)-4-methoxy-6-nitro-phenyl] 2-methylbenzoate CAS Name: 2-methylbenzoic acid [2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)-4-methoxy-6-nitrophenyl] ester IUPAC Name: [2-(2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl)-4-methoxy-6-nitrophenyl] 2-methylbenzoate Traditional Name: 2-methylbenzoic acid [2-(2-amino-3-cyano-4H-benzothiopheno[3,2-b]pyran-4-yl)-4-methoxy-6-nitro-phenyl] ester Formula: C27H19N3O6S MolecularWeight: 513.52126

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(=O)OC2=C(C=C(C=C2C3C(=C(OC4=C3SC5=CC=CC=C54)N)C#N)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1C(=O)OC2=C(C=C(C=C2C3C(=C(OC4=C3SC5=CC=CC=C54)N)C#N)OC)[N+](=O)[O-]

InChI

InChI=1S/C27H19N3O6S/c1-14-7-3-4-8-16(14)27(31)36-23-18(11-15(34-2)12-20(23)30(32)33)22-19(13-28)26(29)35-24-17-9-5-6-10-21(17)37-25(22)24/h3-12,22H,29H2,1-2H3