(5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H15NO3S — CID 14782597

IUPAC(5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3)C[C@H]12
InChIInChI=1S/C15H15NO3S/c1-2-10-11-8-12(20-9-6-4-3-5-7-9)13(15(18)19)16(11)14(10)17/h3-7,10-11H,2,8H2,1H3,(H,18,19)/t10-,11-/m1/s1
InChIKeyDWMMPVZQUBLOMC-GHMZBOCLSA-N
MW289.36 g/mol
LogP2.72
Rot. Bonds4

About (5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 14782597) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is (5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID14782597
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name(5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3)C[C@H]12
InChIInChI=1S/C15H15NO3S/c1-2-10-11-8-12(20-9-6-4-3-5-7-9)13(15(18)19)16(11)14(10)17/h3-7,10-11H,2,8H2,1H3,(H,18,19)/t10-,11-/m1/s1
InChIKeyDWMMPVZQUBLOMC-GHMZBOCLSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(5R,6S)-3-(2-aminoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13344801
3-(2-aminoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13344800
6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13041963
(5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601805
(5R,6R)-3-[(2S)-2,3-diamino-3-oxopropyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14782545
(5R,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10379933
6-(1-hydroxyethyl)-7-oxo-3-pyridin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56626731
6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154476812
6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56638597
sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70526893
(6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22869962
6-(2-hydroxyethyl)-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70417770

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 14782597) is (5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC[C@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3)C[C@H]12.
What is the InChIKey of (5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is DWMMPVZQUBLOMC-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-2-10-11-8-12(20-9-6-4-3-5-7-9)13(15(18)19)16(11)14(10)17/h3-7,10-11H,2,8H2,1H3,(H,18,19)/t10-,11-/m1/s1.
What are the key properties of (5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 14782597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).