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

C19H22N2O5S — CID 25011659

IUPACpropyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12
InChIInChI=1S/C19H22N2O5S/c1-3-9-25-19(24)16-12(2)11-27-18-15(17(23)21(16)18)20-14(22)10-26-13-7-5-4-6-8-13/h4-8,15,18H,3,9-11H2,1-2H3,(H,20,22)/t15-,18-/m1/s1
InChIKeyWODVFSCCBIJPEP-CRAIPNDOSA-N
MW390.46 g/mol
LogP1.69
Rot. Bonds7

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

propyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 25011659) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is propyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namepropyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID25011659
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namepropyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12
InChIInChI=1S/C19H22N2O5S/c1-3-9-25-19(24)16-12(2)11-27-18-15(17(23)21(16)18)20-14(22)10-26-13-7-5-4-6-8-13/h4-8,15,18H,3,9-11H2,1-2H3,(H,20,22)/t15-,18-/m1/s1
InChIKeyWODVFSCCBIJPEP-CRAIPNDOSA-N
XLogP1.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of propyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 25011659) is propyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for propyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for propyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12.
What is the InChIKey of propyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is WODVFSCCBIJPEP-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-3-9-25-19(24)16-12(2)11-27-18-15(17(23)21(16)18)20-14(22)10-26-13-7-5-4-6-8-13/h4-8,15,18H,3,9-11H2,1-2H3,(H,20,22)/t15-,18-/m1/s1.
What are the key properties of propyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
propyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25011659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).