methyl 2-(1,2-oxazol-3-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-(1,2-oxazol-3-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-(isoxazol-3-ylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[(3-isoxazolylamino)-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-(1,2-oxazol-3-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-(isoxazol-3-ylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C14H15N3O3S2 MolecularWeight: 337.4172

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H15N3O3S2/c1-19-13(18)11-8-4-2-3-5-9(8)22-12(11)16-14(21)15-10-6-7-20-17-10/h6-7H,2-5H2,1H3,(H2,15,16,17,21)