(6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide

About (6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide

(6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide (PubChem CID 70403502) has the molecular formula C14H16IN3O3S2 and a molecular weight of 465.34 g/mol. Its IUPAC name is (6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide.

Molecular Properties

Compound Name	(6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide
PubChem CID	70403502
Molecular Formula	C14H16IN3O3S2
Molecular Weight	465.34 g/mol
Exact Mass	464.97
IUPAC Name	(6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide
SMILES	CSc1cccc[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@@H]2SC1.I
InChI	InChI=1S/C14H15N3O3S2.HI/c1-21-9-4-2-3-5-16(9)6-8-7-22-13-10(15)12(18)17(13)11(8)14(19)20;/h2-5,10,13H,6-7,15H2,1H3;1H/t10-,13+;/m1./s1
InChIKey	ZOWSFGAQPQMSJZ-HTKOBJQYSA-N
XLogP	-0.44
TPSA	90.34 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.34
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide?

The IUPAC name of (6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide (CID 70403502) is (6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide.

What is the SMILES notation for (6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide?

The canonical SMILES for (6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide is CSc1cccc[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@@H]2SC1.I.

What is the InChIKey of (6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide?

The InChIKey is ZOWSFGAQPQMSJZ-HTKOBJQYSA-N. The full InChI is InChI=1S/C14H15N3O3S2.HI/c1-21-9-4-2-3-5-16(9)6-8-7-22-13-10(15)12(18)17(13)11(8)14(19)20;/h2-5,10,13H,6-7,15H2,1H3;1H/t10-,13+;/m1./s1.

What are the key properties of (6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide?

(6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide has a molecular weight of 465.34 g/mol, XLogP of -0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide is sourced from PubChem (CID 70403502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).