N-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide

C17H20N2O5S2 — CID 56998216

IUPACN-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide
SMILESCO[C@]1(SC)CS[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C=O
InChIInChI=1S/C17H20N2O5S2/c1-23-17(25-2)10-26-16-14(15(22)19(16)12(17)8-20)18-13(21)9-24-11-6-4-3-5-7-11/h3-8,12,14,16H,9-10H2,1-2H3,(H,18,21)/t12?,14-,16+,17+/m1/s1
InChIKeyXRTWESMFHUBWGR-NAJNRMEXSA-N
MW396.49 g/mol
LogP0.74
Rot. Bonds7

About N-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide

N-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide (PubChem CID 56998216) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide
PubChem CID56998216
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC NameN-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide
SMILESCO[C@]1(SC)CS[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C=O
InChIInChI=1S/C17H20N2O5S2/c1-23-17(25-2)10-26-16-14(15(22)19(16)12(17)8-20)18-13(21)9-24-11-6-4-3-5-7-11/h3-8,12,14,16H,9-10H2,1-2H3,(H,18,21)/t12?,14-,16+,17+/m1/s1
InChIKeyXRTWESMFHUBWGR-NAJNRMEXSA-N
XLogP0.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310
N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide
CID 3006705
(4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54113092
(4-nitrophenyl)methyl (6S)-3-iodo-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54201402
(4-nitrophenyl)methyl (3S,6S)-3-chloro-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22808253
(2R,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7048743
(6R,7R)-3-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70560009
methyl (5R,6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548710
(2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 124637560
potassium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride;zinc
CID 173413182
N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide
CID 54368837
(4-nitrophenyl)methyl (2R,3S,6R)-3-(acetylcarbamoyloxy)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70489905

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide (CID 56998216) is N-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide is CO[C@]1(SC)CS[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C=O.
What is the InChIKey of N-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide?
The InChIKey is XRTWESMFHUBWGR-NAJNRMEXSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-23-17(25-2)10-26-16-14(15(22)19(16)12(17)8-20)18-13(21)9-24-11-6-4-3-5-7-11/h3-8,12,14,16H,9-10H2,1-2H3,(H,18,21)/t12?,14-,16+,17+/m1/s1.
What are the key properties of N-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide?
N-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide has a molecular weight of 396.49 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S,7R)-2-formyl-3-methoxy-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide is sourced from PubChem (CID 56998216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).