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

C22H19N3O5S — CID 67911683

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

(5R,6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 67911683) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is (5R,6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (5R,6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 67911683
• Molecular Formula: C22H19N3O5S
• Molecular Weight: 437.48 g/mol
• Exact Mass: 437.10
• IUPAC Name: (5R,6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Oc3ccc(C[n+]4cccc(CC#N)c4)cc3)S[C@H]12
• InChI: InChI=1S/C22H19N3O5S/c1-13(26)17-19(27)25-18(21(28)29)22(31-20(17)25)30-16-6-4-15(5-7-16)12-24-10-2-3-14(11-24)8-9-23/h2-7,10-11,13,17,20,26H,8,12H2,1H3/t13-,17+,20-/m1/s1
• InChIKey: PMENUUQZEBXRFN-ASUYLVSUSA-N
• XLogP: 0.30
• TPSA: 117.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.48
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (5R,6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 67911683) is (5R,6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for (5R,6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Oc3ccc(C[n+]4cccc(CC#N)c4)cc3)S[C@H]12.

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

The InChIKey is PMENUUQZEBXRFN-ASUYLVSUSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-13(26)17-19(27)25-18(21(28)29)22(31-20(17)25)30-16-6-4-15(5-7-16)12-24-10-2-3-14(11-24)8-9-23/h2-7,10-11,13,17,20,26H,8,12H2,1H3/t13-,17+,20-/m1/s1.

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

(5R,6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 437.48 g/mol, XLogP of 0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 67911683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).