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

C13H16N2O4S — CID 70575104

IUPAC(5R,6E)-3-(2-acetamidoethylsulfanyl)-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC/C=C1/C(=O)N2C(C(=O)O)=C(SCCNC(C)=O)C[C@H]12
InChIInChI=1S/C13H16N2O4S/c1-3-8-9-6-10(20-5-4-14-7(2)16)11(13(18)19)15(9)12(8)17/h3,9H,4-6H2,1-2H3,(H,14,16)(H,18,19)/b8-3+/t9-/m1/s1
InChIKeyPIDRWBZRZDCTGM-QZGLAHODSA-N
MW296.35 g/mol
LogP0.71
Rot. Bonds5

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

(5R,6E)-3-(2-acetamidoethylsulfanyl)-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70575104) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (5R,6E)-3-(2-acetamidoethylsulfanyl)-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6E)-3-(2-acetamidoethylsulfanyl)-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70575104
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(5R,6E)-3-(2-acetamidoethylsulfanyl)-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC/C=C1/C(=O)N2C(C(=O)O)=C(SCCNC(C)=O)C[C@H]12
InChIInChI=1S/C13H16N2O4S/c1-3-8-9-6-10(20-5-4-14-7(2)16)11(13(18)19)15(9)12(8)17/h3,9H,4-6H2,1-2H3,(H,14,16)(H,18,19)/b8-3+/t9-/m1/s1
InChIKeyPIDRWBZRZDCTGM-QZGLAHODSA-N
XLogP0.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6E)-3-(2-acetamidoethylsulfanyl)-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6E)-3-(2-acetamidoethylsulfanyl)-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70575104) is (5R,6E)-3-(2-acetamidoethylsulfanyl)-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6E)-3-(2-acetamidoethylsulfanyl)-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6E)-3-(2-acetamidoethylsulfanyl)-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C/C=C1/C(=O)N2C(C(=O)O)=C(SCCNC(C)=O)C[C@H]12.
What is the InChIKey of (5R,6E)-3-(2-acetamidoethylsulfanyl)-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is PIDRWBZRZDCTGM-QZGLAHODSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-3-8-9-6-10(20-5-4-14-7(2)16)11(13(18)19)15(9)12(8)17/h3,9H,4-6H2,1-2H3,(H,14,16)(H,18,19)/b8-3+/t9-/m1/s1.
What are the key properties of (5R,6E)-3-(2-acetamidoethylsulfanyl)-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6E)-3-(2-acetamidoethylsulfanyl)-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6E)-3-(2-acetamidoethylsulfanyl)-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70575104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).