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

C19H20N2O5S2 — CID 67724129

IUPAC(6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C3CCCS3)CS[C@H]12
InChIInChI=1S/C19H20N2O5S2/c22-14(9-26-11-5-2-1-3-6-11)20-15-17(23)21-16(19(24)25)12(10-28-18(15)21)13-7-4-8-27-13/h1-3,5-6,13,15,18H,4,7-10H2,(H,20,22)(H,24,25)/t13?,15-,18-/m1/s1
InChIKeyPVBPHFPDARAIBU-HQKHBYFDSA-N
MW420.51 g/mol
LogP1.70
Rot. Bonds6

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

(6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67724129) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67724129
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC Name(6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C3CCCS3)CS[C@H]12
InChIInChI=1S/C19H20N2O5S2/c22-14(9-26-11-5-2-1-3-6-11)20-15-17(23)21-16(19(24)25)12(10-28-18(15)21)13-7-4-8-27-13/h1-3,5-6,13,15,18H,4,7-10H2,(H,20,22)(H,24,25)/t13?,15-,18-/m1/s1
InChIKeyPVBPHFPDARAIBU-HQKHBYFDSA-N
XLogP1.70
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(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)-8-oxo-3-[(2R)-5-oxooxolan-2-yl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67857036
(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
(6R,7R)-3-(formyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13365389
N-cyclohexylcyclohexanamine;(6R)-3-(methoxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70523145
(6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54263244
N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide
CID 54368837
benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54721855
methyl (6S,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54394615
(6S)-7-[[2-[(1-amino-2-phenoxyethylidene)amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790789
benzhydryl (6R)-3-ethyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14608925
(6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
CID 139757515

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67724129) is (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C3CCCS3)CS[C@H]12.
What is the InChIKey of (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is PVBPHFPDARAIBU-HQKHBYFDSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c22-14(9-26-11-5-2-1-3-6-11)20-15-17(23)21-16(19(24)25)12(10-28-18(15)21)13-7-4-8-27-13/h1-3,5-6,13,15,18H,4,7-10H2,(H,20,22)(H,24,25)/t13?,15-,18-/m1/s1.
What are the key properties of (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 420.51 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67724129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).