(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-carboxylic acid

C13H13NO6S3 — CID 56622457

IUPAC(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-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccsc3S(C)=O)S[C@H]12
InChIInChI=1S/C13H13NO6S3/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)/t5-,7+,10-,23?/m1/s1
InChIKeyWNTCFJVQGVWVEN-HISSRBMKSA-N
MW375.45 g/mol
LogP1.03
Rot. Bonds5

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 56622457) has the molecular formula C13H13NO6S3 and a molecular weight of 375.45 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID56622457
Molecular FormulaC13H13NO6S3
Molecular Weight375.45 g/mol
Exact Mass374.99
IUPAC Name(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-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccsc3S(C)=O)S[C@H]12
InChIInChI=1S/C13H13NO6S3/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)/t5-,7+,10-,23?/m1/s1
InChIKeyWNTCFJVQGVWVEN-HISSRBMKSA-N
XLogP1.03
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 56622457) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccsc3S(C)=O)S[C@H]12.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is WNTCFJVQGVWVEN-HISSRBMKSA-N. The full InChI is InChI=1S/C13H13NO6S3/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)/t5-,7+,10-,23?/m1/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 56622457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).