(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(3-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C21H20N2O4S2 — CID 70347756

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(3-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(3-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70347756) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(3-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(3-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 70347756
• Molecular Formula: C21H20N2O4S2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.09
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(3-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CSc1ccc[n+](Cc2ccc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4S3)cc2)c1
• InChI: InChI=1S/C21H20N2O4S2/c1-12(24)16-19(25)23-17(21(26)27)18(29-20(16)23)14-7-5-13(6-8-14)10-22-9-3-4-15(11-22)28-2/h3-9,11-12,16,20,24H,10H2,1-2H3/t12-,16+,20-/m1/s1
• InChIKey: KTPODDWXUPSCOR-ADYAMRHXSA-N
• XLogP: 1.07
• TPSA: 84.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	1.07
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 (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(3-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(3-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70347756) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(3-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(3-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(3-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CSc1ccc[n+](Cc2ccc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4S3)cc2)c1.

What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(3-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is KTPODDWXUPSCOR-ADYAMRHXSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-12(24)16-19(25)23-17(21(26)27)18(29-20(16)23)14-7-5-13(6-8-14)10-22-9-3-4-15(11-22)28-2/h3-9,11-12,16,20,24H,10H2,1-2H3/t12-,16+,20-/m1/s1.

What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(3-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(3-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 428.54 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(3-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70347756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).