Molecule ID: 54886

IUPAC Name: ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate

Description: The molecule is a carbamate ester, a member of 1-benzofurans and an ethyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.

SMILES: CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C

SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][=C][S][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C]

InChI: InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3

Molecular Properties:
- Polar Surface Area: 93.6 Ų
- LogP: 4.2