methyl 2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(5-methyl-3-phenyl-isoxazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[[(5-methyl-3-phenyl-4-isoxazolyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(5-methyl-3-phenyl-isoxazole-4-carbonyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C22H21N3O4S2 MolecularWeight: 455.54984

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC(=S)NC3=C(C4=C(S3)CCCC4)C(=O)OC

Isomeric SMILES

CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC(=S)NC3=C(C4=C(S3)CCCC4)C(=O)OC

InChI

InChI=1S/C22H21N3O4S2/c1-12-16(18(25-29-12)13-8-4-3-5-9-13)19(26)23-22(30)24-20-17(21(27)28-2)14-10-6-7-11-15(14)31-20/h3-5,8-9H,6-7,10-11H2,1-2H3,(H2,23,24,26,30)