potassium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

About potassium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

potassium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70582292) has the molecular formula C14H17KN2O8S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is potassium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name	potassium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID	70582292
Molecular Formula	C14H17KN2O8S2
Molecular Weight	444.53 g/mol
Exact Mass	444.01
IUPAC Name	potassium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	CO[C@@]1(NC(=O)CS(C)=O)C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]21.[K+]
InChI	InChI=1S/C14H18N2O8S2.K/c1-7(17)24-4-8-5-25-13-14(23-2,15-9(18)6-26(3)22)12(21)16(13)10(8)11(19)20;/h13H,4-6H2,1-3H3,(H,15,18)(H,19,20);/q;+1/p-1/t13-,14-,26?;/m0./s1
InChIKey	VSMQQYAPLVXWDQ-HKEVKSJBSA-M
XLogP	-5.69
TPSA	142.14 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	-5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of potassium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of potassium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70582292) is potassium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for potassium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for potassium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@@]1(NC(=O)CS(C)=O)C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]21.[K+].

What is the InChIKey of potassium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VSMQQYAPLVXWDQ-HKEVKSJBSA-M. The full InChI is InChI=1S/C14H18N2O8S2.K/c1-7(17)24-4-8-5-25-13-14(23-2,15-9(18)6-26(3)22)12(21)16(13)10(8)11(19)20;/h13H,4-6H2,1-3H3,(H,15,18)(H,19,20);/q;+1/p-1/t13-,14-,26?;/m0./s1.

What are the key properties of potassium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

potassium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 444.53 g/mol, XLogP of -5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70582292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).