Molecule ID: 5773

IUPAC Name: (6R,7R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Description: The molecule is a cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side-groups. A first-generation semisynthetic derivative of cephalosporin C. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen.

SMILES: O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12

SELFIES: [O][=C][Branch1][C][O-1][C][=C][Branch1][#Branch2][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C@@H1][C@H1][Branch1][=C][N][=C][Branch1][C][O][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][Ring1][=C]

InChI: InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 147.0 Ų
- LogP: 1.9