methyl 2-[[4-[(3-chloranyl-6-nitro-1-benzothiophen-2-yl)carbonyl]piperazin-1-yl]carbothioylamino]-5-methyl-4-phenyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-[[4-[(3-chloranyl-6-nitro-1-benzothiophen-2-yl)carbonyl]piperazin-1-yl]carbothioylamino]-5-methyl-4-phenyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[4-(3-chloro-6-nitro-benzothiophene-2-carbonyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenyl-thiophene-3-carboxylate CAS Name: 2-[[[4-[(3-chloro-6-nitro-1-benzothiophen-2-yl)-oxomethyl]-1-piperazinyl]-sulfanylidenemethyl]amino]-5-methyl-4-phenyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate Traditional Name: 2-[[4-(3-chloro-6-nitro-benzothiophene-2-carbonyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenyl-thiophene-3-carboxylic acid methyl ester Formula: C27H23ClN4O5S3 MolecularWeight: 615.14332

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(S1)NC(=S)N2CCN(CC2)C(=O)C3=C(C4=C(S3)C=C(C=C4)[N+](=O)[O-])Cl)C(=O)OC)C5=CC=CC=C5

Isomeric SMILES

CC1=C(C(=C(S1)NC(=S)N2CCN(CC2)C(=O)C3=C(C4=C(S3)C=C(C=C4)[N+](=O)[O-])Cl)C(=O)OC)C5=CC=CC=C5

InChI

InChI=1S/C27H23ClN4O5S3/c1-15-20(16-6-4-3-5-7-16)21(26(34)37-2)24(39-15)29-27(38)31-12-10-30(11-13-31)25(33)23-22(28)18-9-8-17(32(35)36)14-19(18)40-23/h3-9,14H,10-13H2,1-2H3,(H,29,38)