methyl 3-(cyclohexylcarbonylamino)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate

Systemtic Name: methyl 3-(cyclohexylcarbonylamino)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate Openeye Name: methyl 3-(cyclohexanecarbonylamino)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate CAS Name: 3-[[cyclohexyl(oxo)methyl]amino]-6-[(4-phenyl-1-piperazin-1-iumyl)methyl]-2-thieno[2,3-b]pyridinecarboxylic acid methyl ester IUPAC Name: methyl 3-(cyclohexanecarbonylamino)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate Traditional Name: 3-(cyclohexanecarbonylamino)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid methyl ester Formula: C27H33N4O3S+ MolecularWeight: 493.64092

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)N=C(C=C2)C[NH+]3CCN(CC3)C4=CC=CC=C4)NC(=O)C5CCCCC5

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)N=C(C=C2)C[NH+]3CCN(CC3)C4=CC=CC=C4)NC(=O)C5CCCCC5

InChI

InChI=1S/C27H32N4O3S/c1-34-27(33)24-23(29-25(32)19-8-4-2-5-9-19)22-13-12-20(28-26(22)35-24)18-30-14-16-31(17-15-30)21-10-6-3-7-11-21/h3,6-7,10-13,19H,2,4-5,8-9,14-18H2,1H3,(H,29,32)/p+1