6-(N-acetylanilino)-3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H20N2O4S — CID 70594589

IUPAC6-(N-acetylanilino)-3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)N(c1ccccc1)C1C(=O)N2C(C(=O)O)=C(SCc3ccccc3)CC12
InChIInChI=1S/C22H20N2O4S/c1-14(25)23(16-10-6-3-7-11-16)19-17-12-18(20(22(27)28)24(17)21(19)26)29-13-15-8-4-2-5-9-15/h2-11,17,19H,12-13H2,1H3,(H,27,28)
InChIKeyOJPZRXVODDXOMX-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.25
Rot. Bonds6

About 6-(N-acetylanilino)-3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(N-acetylanilino)-3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70594589) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 6-(N-acetylanilino)-3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-(N-acetylanilino)-3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70594589
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name6-(N-acetylanilino)-3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)N(c1ccccc1)C1C(=O)N2C(C(=O)O)=C(SCc3ccccc3)CC12
InChIInChI=1S/C22H20N2O4S/c1-14(25)23(16-10-6-3-7-11-16)19-17-12-18(20(22(27)28)24(17)21(19)26)29-13-15-8-4-2-5-9-15/h2-11,17,19H,12-13H2,1H3,(H,27,28)
InChIKeyOJPZRXVODDXOMX-UHFFFAOYSA-N
XLogP3.25
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(N-acetylanilino)-3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-(N-acetylanilino)-3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70594589) is 6-(N-acetylanilino)-3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-(N-acetylanilino)-3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-(N-acetylanilino)-3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)N(c1ccccc1)C1C(=O)N2C(C(=O)O)=C(SCc3ccccc3)CC12.
What is the InChIKey of 6-(N-acetylanilino)-3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is OJPZRXVODDXOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-14(25)23(16-10-6-3-7-11-16)19-17-12-18(20(22(27)28)24(17)21(19)26)29-13-15-8-4-2-5-9-15/h2-11,17,19H,12-13H2,1H3,(H,27,28).
What are the key properties of 6-(N-acetylanilino)-3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-(N-acetylanilino)-3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 408.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N-acetylanilino)-3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70594589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).