methyl 2-[(4-morpholin-4-ylsulfonylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[(4-morpholin-4-ylsulfonylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(4-morpholinosulfonylphenyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[4-(4-morpholinylsulfonyl)anilino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(4-morpholin-4-ylsulfonylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(4-morpholinosulfonylphenyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C21H25N3O5S3 MolecularWeight: 495.6353

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)N4CCOCC4

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)N4CCOCC4

InChI

InChI=1S/C21H25N3O5S3/c1-28-20(25)18-16-4-2-3-5-17(16)31-19(18)23-21(30)22-14-6-8-15(9-7-14)32(26,27)24-10-12-29-13-11-24/h6-9H,2-5,10-13H2,1H3,(H2,22,23,30)