methyl 2-[[(1-methylsulfonylpiperidin-4-yl)carbonylamino]carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: methyl 2-[[(1-methylsulfonylpiperidin-4-yl)carbonylamino]carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 5-benzyl-2-[[(1-methylsulfonylpiperidine-4-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[[(1-methylsulfonyl-4-piperidinyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-benzyl-2-[[(1-methylsulfonylpiperidine-4-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[[(1-mesylisonipecotoyl)amino]thiocarbamoylamino]thiophene-3-carboxylic acid methyl ester Formula: C21H26N4O5S3 MolecularWeight: 510.64994

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NNC(=O)C3CCN(CC3)S(=O)(=O)C

Isomeric SMILES

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NNC(=O)C3CCN(CC3)S(=O)(=O)C

InChI

InChI=1S/C21H26N4O5S3/c1-30-20(27)17-13-16(12-14-6-4-3-5-7-14)32-19(17)22-21(31)24-23-18(26)15-8-10-25(11-9-15)33(2,28)29/h3-7,13,15H,8-12H2,1-2H3,(H,23,26)(H2,22,24,31)