7-oxo-6-[(2-phenylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-1-carboxylic acid

C15H15N2O4S+ — CID 57302732

IUPAC7-oxo-6-[(2-phenylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-1-carboxylic acid
SMILESO=C(Cc1ccccc1)NC12SCC=C[N+]1(C(=O)O)CC2=O
InChIInChI=1S/C15H14N2O4S/c18-12-10-17(14(20)21)7-4-8-22-15(12,17)16-13(19)9-11-5-2-1-3-6-11/h1-7H,8-10H2,(H-,16,19,20,21)/p+1
InChIKeyNUNUNKWUHBLEHN-UHFFFAOYSA-O
MW319.36 g/mol
LogP1.34
Rot. Bonds3

About 7-oxo-6-[(2-phenylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-1-carboxylic acid

7-oxo-6-[(2-phenylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-1-carboxylic acid (PubChem CID 57302732) has the molecular formula C15H15N2O4S+ and a molecular weight of 319.36 g/mol. Its IUPAC name is 7-oxo-6-[(2-phenylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name7-oxo-6-[(2-phenylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-1-carboxylic acid
PubChem CID57302732
Molecular FormulaC15H15N2O4S+
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name7-oxo-6-[(2-phenylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-1-carboxylic acid
SMILESO=C(Cc1ccccc1)NC12SCC=C[N+]1(C(=O)O)CC2=O
InChIInChI=1S/C15H14N2O4S/c18-12-10-17(14(20)21)7-4-8-22-15(12,17)16-13(19)9-11-5-2-1-3-6-11/h1-7H,8-10H2,(H-,16,19,20,21)/p+1
InChIKeyNUNUNKWUHBLEHN-UHFFFAOYSA-O
XLogP1.34
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-6-[(2-phenylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-1-carboxylic acid?
The IUPAC name of 7-oxo-6-[(2-phenylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-1-carboxylic acid (CID 57302732) is 7-oxo-6-[(2-phenylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-1-carboxylic acid.
What is the SMILES notation for 7-oxo-6-[(2-phenylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-1-carboxylic acid?
The canonical SMILES for 7-oxo-6-[(2-phenylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-1-carboxylic acid is O=C(Cc1ccccc1)NC12SCC=C[N+]1(C(=O)O)CC2=O.
What is the InChIKey of 7-oxo-6-[(2-phenylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-1-carboxylic acid?
The InChIKey is NUNUNKWUHBLEHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14N2O4S/c18-12-10-17(14(20)21)7-4-8-22-15(12,17)16-13(19)9-11-5-2-1-3-6-11/h1-7H,8-10H2,(H-,16,19,20,21)/p+1.
What are the key properties of 7-oxo-6-[(2-phenylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-1-carboxylic acid?
7-oxo-6-[(2-phenylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-1-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-6-[(2-phenylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-1-carboxylic acid is sourced from PubChem (CID 57302732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).