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

C20H18N2O6S — CID 67911998

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-methoxypyridin-1-ium-1-yl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOc1cccc[n+]1-c1ccc(OC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3S2)cc1
InChIInChI=1S/C20H18N2O6S/c1-11(23)15-17(24)22-16(19(25)26)20(29-18(15)22)28-13-8-6-12(7-9-13)21-10-4-3-5-14(21)27-2/h3-11,15,18,23H,1-2H3/t11-,15+,18-/m1/s1
InChIKeyFPIOAZYXEJTBDV-DJCROIMJSA-N
MW414.44 g/mol
LogP0.18
Rot. Bonds6

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-methoxypyridin-1-ium-1-yl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 67911998) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-methoxypyridin-1-ium-1-yl)phenoxy]-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-(2-methoxypyridin-1-ium-1-yl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID67911998
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-methoxypyridin-1-ium-1-yl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOc1cccc[n+]1-c1ccc(OC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3S2)cc1
InChIInChI=1S/C20H18N2O6S/c1-11(23)15-17(24)22-16(19(25)26)20(29-18(15)22)28-13-8-6-12(7-9-13)21-10-4-3-5-14(21)27-2/h3-11,15,18,23H,1-2H3/t11-,15+,18-/m1/s1
InChIKeyFPIOAZYXEJTBDV-DJCROIMJSA-N
XLogP0.18
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-methoxypyridin-1-ium-1-yl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-methoxypyridin-1-ium-1-yl)phenoxy]-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-(2-methoxypyridin-1-ium-1-yl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 67911998) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-methoxypyridin-1-ium-1-yl)phenoxy]-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-(2-methoxypyridin-1-ium-1-yl)phenoxy]-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-(2-methoxypyridin-1-ium-1-yl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COc1cccc[n+]1-c1ccc(OC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3S2)cc1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-methoxypyridin-1-ium-1-yl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is FPIOAZYXEJTBDV-DJCROIMJSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-11(23)15-17(24)22-16(19(25)26)20(29-18(15)22)28-13-8-6-12(7-9-13)21-10-4-3-5-14(21)27-2/h3-11,15,18,23H,1-2H3/t11-,15+,18-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-methoxypyridin-1-ium-1-yl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-methoxypyridin-1-ium-1-yl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-methoxypyridin-1-ium-1-yl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 67911998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).