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3-[[4-(Methylcarbamoyl)pyridin-1-ium-1-yl]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

HCID 21247
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Basic information

CAS
5182-52-5
Standard SMILES
CNC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)C3CC2)cc1
InChIKey
UTRRWSFGTOWCMD-UHFFFAOYSA-O
Molecular formula
C22H23N4O5S+
Average molar mass
455.5 g/mol
Monoisotopic mass
455.13891602

Names & identifiers

Preferred name
3-[[4-(Methylcarbamoyl)pyridin-1-ium-1-yl]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC
3-[[4-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Names & synonyms

3-[[4-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid5182-52-5DTXSID902746971-({2-Carboxy-8-oxo-7-[2-(thiophen-2-yl)acetamido]-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)-4-(methylcarbamoyl)pyridin-1-ium

Database identifiers

CAS
5182-52-5
PubChem CID
21247
DTXSID
DTXSID90274697

Properties

Computed structural properties

XLogP
0.6
Topological polar surface area
148 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
6
Rotatable bonds
7
Heavy atoms
32
Formal charge
1
Complexity
823

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