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

C13H13NO7S3 — CID 70410483

IUPAC(5R,6S)-6-(2-hydroxyethyl)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCS(=O)(=O)c1sccc1OC1=C(C(=O)O)N2C(=O)[C@H](CCO)[C@H]2S1
InChIInChI=1S/C13H13NO7S3/c1-24(19,20)13-7(3-5-22-13)21-12-8(11(17)18)14-9(16)6(2-4-15)10(14)23-12/h3,5-6,10,15H,2,4H2,1H3,(H,17,18)/t6-,10+/m0/s1
InChIKeyMXYTYKIWSJONQX-QUBYGPBYSA-N
MW391.45 g/mol
LogP0.70
Rot. Bonds6

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

(5R,6S)-6-(2-hydroxyethyl)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70410483) has the molecular formula C13H13NO7S3 and a molecular weight of 391.45 g/mol. Its IUPAC name is (5R,6S)-6-(2-hydroxyethyl)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-(2-hydroxyethyl)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70410483
Molecular FormulaC13H13NO7S3
Molecular Weight391.45 g/mol
Exact Mass390.99
IUPAC Name(5R,6S)-6-(2-hydroxyethyl)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCS(=O)(=O)c1sccc1OC1=C(C(=O)O)N2C(=O)[C@H](CCO)[C@H]2S1
InChIInChI=1S/C13H13NO7S3/c1-24(19,20)13-7(3-5-22-13)21-12-8(11(17)18)14-9(16)6(2-4-15)10(14)23-12/h3,5-6,10,15H,2,4H2,1H3,(H,17,18)/t6-,10+/m0/s1
InChIKeyMXYTYKIWSJONQX-QUBYGPBYSA-N
XLogP0.70
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(2-hydroxyethyl)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-(2-hydroxyethyl)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70410483) is (5R,6S)-6-(2-hydroxyethyl)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-(2-hydroxyethyl)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-(2-hydroxyethyl)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CS(=O)(=O)c1sccc1OC1=C(C(=O)O)N2C(=O)[C@H](CCO)[C@H]2S1.
What is the InChIKey of (5R,6S)-6-(2-hydroxyethyl)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is MXYTYKIWSJONQX-QUBYGPBYSA-N. The full InChI is InChI=1S/C13H13NO7S3/c1-24(19,20)13-7(3-5-22-13)21-12-8(11(17)18)14-9(16)6(2-4-15)10(14)23-12/h3,5-6,10,15H,2,4H2,1H3,(H,17,18)/t6-,10+/m0/s1.
What are the key properties of (5R,6S)-6-(2-hydroxyethyl)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-(2-hydroxyethyl)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(2-hydroxyethyl)-3-(2-methylsulfonylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70410483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).