(6R,7R)-3-[3-(2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H23N3O4S2 — CID 70028672

About (6R,7R)-3-[3-(2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-3-[3-(2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70028672) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is (6R,7R)-3-[3-(2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-3-[3-(2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70028672
• Molecular Formula: C24H23N3O4S2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.11
• IUPAC Name: (6R,7R)-3-[3-(2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1cccc[n+]1CC=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C24H23N3O4S2/c1-16-8-5-6-12-26(16)13-7-9-17-14-33-23-20(22(29)27(23)21(17)24(30)31)25-19(28)15-32-18-10-3-2-4-11-18/h2-12,20,23H,13-15H2,1H3,(H-,25,28,30,31)/t20-,23-/m1/s1
• InChIKey: QUPADMXTLWHQJK-NFBKMPQASA-N
• XLogP: 1.03
• TPSA: 93.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[3-(2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-3-[3-(2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70028672) is (6R,7R)-3-[3-(2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-3-[3-(2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-3-[3-(2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1cccc[n+]1CC=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccccc3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-[3-(2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QUPADMXTLWHQJK-NFBKMPQASA-N. The full InChI is InChI=1S/C24H23N3O4S2/c1-16-8-5-6-12-26(16)13-7-9-17-14-33-23-20(22(29)27(23)21(17)24(30)31)25-19(28)15-32-18-10-3-2-4-11-18/h2-12,20,23H,13-15H2,1H3,(H-,25,28,30,31)/t20-,23-/m1/s1.

What are the key properties of (6R,7R)-3-[3-(2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-3-[3-(2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[3-(2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70028672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).