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

C13H12KNO6S3 — CID 70411308

IUPACpotassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Oc3ccsc3S(C)=O)S[C@H]12.[K+]
InChIInChI=1S/C13H13NO6S3.K/c1-5(15)7-9(16)14-8(11(17)18)12(22-10(7)14)20-6-3-4-21-13(6)23(2)19;/h3-5,7,10,15H,1-2H3,(H,17,18);/q;+1/p-1/t5-,7+,10-,23?;/m1./s1
InChIKeyOQVVCRYXRMZDSS-SDCLPINFSA-M
MW413.54 g/mol
LogP-3.30
Rot. Bonds5

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

potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70411308) has the molecular formula C13H12KNO6S3 and a molecular weight of 413.54 g/mol. Its IUPAC name is potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namepotassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70411308
Molecular FormulaC13H12KNO6S3
Molecular Weight413.54 g/mol
Exact Mass412.95
IUPAC Namepotassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Oc3ccsc3S(C)=O)S[C@H]12.[K+]
InChIInChI=1S/C13H13NO6S3.K/c1-5(15)7-9(16)14-8(11(17)18)12(22-10(7)14)20-6-3-4-21-13(6)23(2)19;/h3-5,7,10,15H,1-2H3,(H,17,18);/q;+1/p-1/t5-,7+,10-,23?;/m1./s1
InChIKeyOQVVCRYXRMZDSS-SDCLPINFSA-M
XLogP-3.30
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 5-3.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70411308) is potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methylsulfinylthiophen-3-yl)oxy-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(Oc3ccsc3S(C)=O)S[C@H]12.[K+].
What is the InChIKey of potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is OQVVCRYXRMZDSS-SDCLPINFSA-M. The full InChI is InChI=1S/C13H13NO6S3.K/c1-5(15)7-9(16)14-8(11(17)18)12(22-10(7)14)20-6-3-4-21-13(6)23(2)19;/h3-5,7,10,15H,1-2H3,(H,17,18);/q;+1/p-1/t5-,7+,10-,23?;/m1./s1.
What are the key properties of potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 413.54 g/mol, XLogP of -3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70411308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).