(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C20H18N2O6S — CID 58844719

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(OC(=O)Nc4cccs4)c3)C[C@H]12
InChIInChI=1S/C20H18N2O6S/c1-10(23)16-14-9-13(17(19(25)26)22(14)18(16)24)11-4-2-5-12(8-11)28-20(27)21-15-6-3-7-29-15/h2-8,10,14,16,23H,9H2,1H3,(H,21,27)(H,25,26)/t10-,14-,16-/m1/s1
InChIKeyKDUQBKSLUMDYRZ-QSGSBWRWSA-N
MW414.44 g/mol
LogP2.77
Rot. Bonds5

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58844719) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58844719
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(OC(=O)Nc4cccs4)c3)C[C@H]12
InChIInChI=1S/C20H18N2O6S/c1-10(23)16-14-9-13(17(19(25)26)22(14)18(16)24)11-4-2-5-12(8-11)28-20(27)21-15-6-3-7-29-15/h2-8,10,14,16,23H,9H2,1H3,(H,21,27)(H,25,26)/t10-,14-,16-/m1/s1
InChIKeyKDUQBKSLUMDYRZ-QSGSBWRWSA-N
XLogP2.77
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-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]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58844719) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-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(c3cccc(OC(=O)Nc4cccs4)c3)C[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is KDUQBKSLUMDYRZ-QSGSBWRWSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-10(23)16-14-9-13(17(19(25)26)22(14)18(16)24)11-4-2-5-12(8-11)28-20(27)21-15-6-3-7-29-15/h2-8,10,14,16,23H,9H2,1H3,(H,21,27)(H,25,26)/t10-,14-,16-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 414.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58844719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).