(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H16N2O8S2 — CID 11953962

IUPAC(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1
InChIInChI=1S/C13H16N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h3-4,6,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/b4-3+/t6-,8+,10-/m0/s1
InChIKeyFQQFFZPBGYGDSX-NJFHWYBASA-N
MW392.41 g/mol
LogP0.06
Rot. Bonds7

About (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 11953962) has the molecular formula C13H16N2O8S2 and a molecular weight of 392.41 g/mol. Its IUPAC name is (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID11953962
Molecular FormulaC13H16N2O8S2
Molecular Weight392.41 g/mol
Exact Mass392.03
IUPAC Name(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1
InChIInChI=1S/C13H16N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h3-4,6,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/b4-3+/t6-,8+,10-/m0/s1
InChIKeyFQQFFZPBGYGDSX-NJFHWYBASA-N
XLogP0.06
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-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,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 11953962) is (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1.
What is the InChIKey of (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is FQQFFZPBGYGDSX-NJFHWYBASA-N. The full InChI is InChI=1S/C13H16N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h3-4,6,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/b4-3+/t6-,8+,10-/m0/s1.
What are the key properties of (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 392.41 g/mol, XLogP of 0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 11953962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).