methyl 6-[(2-tert-butylphenyl)carbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 6-[(2-tert-butylphenyl)carbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-[(2-tert-butylphenyl)carbamothioylamino]-3-chloro-benzothiophene-2-carboxylate CAS Name: 6-[[(2-tert-butylanilino)-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[(2-tert-butylphenyl)carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 6-[(2-tert-butylphenyl)thiocarbamoylamino]-3-chloro-benzothiophene-2-carboxylic acid methyl ester Formula: C21H21ClN2O2S2 MolecularWeight: 432.98664

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=CC=C1NC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl

Isomeric SMILES

CC(C)(C)C1=CC=CC=C1NC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl

InChI

InChI=1S/C21H21ClN2O2S2/c1-21(2,3)14-7-5-6-8-15(14)24-20(27)23-12-9-10-13-16(11-12)28-18(17(13)22)19(25)26-4/h5-11H,1-4H3,(H2,23,24,27)