(2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

C16H16N2O5S — CID 124637560

IUPAC(2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
SMILESCC1=CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C16H16N2O5S/c1-9-8-24-15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-23-10-5-3-2-4-6-10/h2-6,8,12-13,15H,7H2,1H3,(H,17,19)(H,21,22)/t12-,13-,15-/m1/s1
InChIKeyAQSJDGWMIZAUGD-UMVBOHGHSA-N
MW348.38 g/mol
LogP0.82
Rot. Bonds5

About (2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

(2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (PubChem CID 124637560) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is (2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
PubChem CID124637560
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name(2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
SMILESCC1=CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C16H16N2O5S/c1-9-8-24-15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-23-10-5-3-2-4-6-10/h2-6,8,12-13,15H,7H2,1H3,(H,17,19)(H,21,22)/t12-,13-,15-/m1/s1
InChIKeyAQSJDGWMIZAUGD-UMVBOHGHSA-N
XLogP0.82
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
(4-nitrophenyl)methyl (6S)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22811450
methyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 11758602
methyl (5R,6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548710
(2S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310
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
(2R,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7048743
2,2,2-trichloroethyl (6R)-3-(benzoylsulfanylmethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 88823382
(2R,5R,6R,7R)-3,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 67616456
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57051575
(Z)-but-2-ene;8-oxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 143173370
(6R,7R)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 88632470

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The IUPAC name of (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) is (2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.
What is the SMILES notation for (2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The canonical SMILES for (2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is CC1=CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The InChIKey is AQSJDGWMIZAUGD-UMVBOHGHSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-9-8-24-15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-23-10-5-3-2-4-6-10/h2-6,8,12-13,15H,7H2,1H3,(H,17,19)(H,21,22)/t12-,13-,15-/m1/s1.
What are the key properties of (2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
(2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid has a molecular weight of 348.38 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is sourced from PubChem (CID 124637560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).