(5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C13H19NO4S2 — CID 88728296

About (5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88728296) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 88728296
• Molecular Formula: C13H19NO4S2
• Molecular Weight: 317.43 g/mol
• Exact Mass: 317.08
• IUPAC Name: (5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: C=CCC1(SCC)S[C@@H]2[C@@H](C(C)O)C(=O)N2C1C(=O)O
• InChI: InChI=1S/C13H19NO4S2/c1-4-6-13(19-5-2)9(12(17)18)14-10(16)8(7(3)15)11(14)20-13/h4,7-9,11,15H,1,5-6H2,2-3H3,(H,17,18)/t7?,8-,9?,11+,13?/m0/s1
• InChIKey: XONWIESUUYJEFR-QOGXSGEOSA-N
• XLogP: 1.38
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.43
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88728296) is (5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C=CCC1(SCC)S[C@@H]2[C@@H](C(C)O)C(=O)N2C1C(=O)O.

What is the InChIKey of (5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is XONWIESUUYJEFR-QOGXSGEOSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-4-6-13(19-5-2)9(12(17)18)14-10(16)8(7(3)15)11(14)20-13/h4,7-9,11,15H,1,5-6H2,2-3H3,(H,17,18)/t7?,8-,9?,11+,13?/m0/s1.

What are the key properties of (5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-3-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88728296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).