3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H15N3O5S2 — CID 54038488

IUPAC3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN#CCSC1=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccccc3)C2CS1
InChIInChI=1S/C17H15N3O5S2/c18-6-7-26-17-14(16(23)24)20-11(9-27-17)13(15(20)22)19-12(21)8-25-10-4-2-1-3-5-10/h1-5,11,13H,7-9H2,(H,19,21)(H,23,24)
InChIKeyLKQUMEBXDQWCOW-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.02
Rot. Bonds7

About 3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54038488) has the molecular formula C17H15N3O5S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54038488
Molecular FormulaC17H15N3O5S2
Molecular Weight405.46 g/mol
Exact Mass405.05
IUPAC Name3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN#CCSC1=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccccc3)C2CS1
InChIInChI=1S/C17H15N3O5S2/c18-6-7-26-17-14(16(23)24)20-11(9-27-17)13(15(20)22)19-12(21)8-25-10-4-2-1-3-5-10/h1-5,11,13H,7-9H2,(H,19,21)(H,23,24)
InChIKeyLKQUMEBXDQWCOW-UHFFFAOYSA-N
XLogP1.02
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S,7S)-3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10688124
3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56999145
3-dimethoxyphosphoryl-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 19912855
sodium 3-methoxy-7-oxo-6-[(2-phenoxyacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23670465
(6S,7R)-3-benzylsulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70566102
(6S,7S)-3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825961
(6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54723576
3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13228420
(6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13228421
(6S)-3-chloro-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57291600
(6R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70638242
3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54414029

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54038488) is 3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N#CCSC1=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccccc3)C2CS1.
What is the InChIKey of 3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is LKQUMEBXDQWCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S2/c18-6-7-26-17-14(16(23)24)20-11(9-27-17)13(15(20)22)19-12(21)8-25-10-4-2-1-3-5-10/h1-5,11,13H,7-9H2,(H,19,21)(H,23,24).
What are the key properties of 3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 405.46 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethylsulfanyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54038488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).