methyl 3-chloranyl-6-[[4-(diethylamino)phenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-chloranyl-6-[[4-(diethylamino)phenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[[4-(diethylamino)phenyl]carbamothioylamino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[[4-(diethylamino)anilino]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-[[4-(diethylamino)phenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[[4-(diethylamino)phenyl]thiocarbamoylamino]benzothiophene-2-carboxylic acid methyl ester Formula: C21H22ClN3O2S2 MolecularWeight: 448.00128

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22ClN3O2S2/c1-4-25(5-2)15-9-6-13(7-10-15)23-21(28)24-14-8-11-16-17(12-14)29-19(18(16)22)20(26)27-3/h6-12H,4-5H2,1-3H3,(H2,23,24,28)