2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide

C14H15N3O2S — CID 70504431

IUPAC2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide
SMILESNC(C(=O)NC1C(=O)N2C=CCS[C@H]12)c1ccccc1
InChIInChI=1S/C14H15N3O2S/c15-10(9-5-2-1-3-6-9)12(18)16-11-13(19)17-7-4-8-20-14(11)17/h1-7,10-11,14H,8,15H2,(H,16,18)/t10?,11?,14-/m1/s1
InChIKeyHLRMYMAASDSYQM-QIMFLAQGSA-N
MW289.36 g/mol
LogP0.60
Rot. Bonds3

About 2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide

2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide (PubChem CID 70504431) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide.

Molecular Properties

Compound Name2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide
PubChem CID70504431
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide
SMILESNC(C(=O)NC1C(=O)N2C=CCS[C@H]12)c1ccccc1
InChIInChI=1S/C14H15N3O2S/c15-10(9-5-2-1-3-6-9)12(18)16-11-13(19)17-7-4-8-20-14(11)17/h1-7,10-11,14H,8,15H2,(H,16,18)/t10?,11?,14-/m1/s1
InChIKeyHLRMYMAASDSYQM-QIMFLAQGSA-N
XLogP0.60
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide with MolForge

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Related Compounds

(6S,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54042838
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504374
(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22813341
(2S,6R,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 125277641
bis((6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);dihydrate
CID 67382637
(7S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2729206
4-bromo-3-oxo-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]butanamide
CID 88765756
acetic acid;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70301659
(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride
CID 23623935
sodium;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173040685
(6S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22802333
(6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796542

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide?
The IUPAC name of 2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide (CID 70504431) is 2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide.
What is the SMILES notation for 2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide?
The canonical SMILES for 2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide is NC(C(=O)NC1C(=O)N2C=CCS[C@H]12)c1ccccc1.
What is the InChIKey of 2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide?
The InChIKey is HLRMYMAASDSYQM-QIMFLAQGSA-N. The full InChI is InChI=1S/C14H15N3O2S/c15-10(9-5-2-1-3-6-9)12(18)16-11-13(19)17-7-4-8-20-14(11)17/h1-7,10-11,14H,8,15H2,(H,16,18)/t10?,11?,14-/m1/s1.
What are the key properties of 2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide?
2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide has a molecular weight of 289.36 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide is sourced from PubChem (CID 70504431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).