Molecule ID: 8982

IUPAC Name: (2S,5R,6R)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Description: The molecule is a penicillin in which the substituent at position 6 of the penam ring is a (2-ethoxy-1-naphthoyl)amino group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a nafcillin(1-).

SMILES: CCOc1ccc2ccccc2c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O

SELFIES: [C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: 2.9