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

C19H22N2O4S — CID 155525937

IUPACethyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccccc3)C(=O)N12
InChIInChI=1S/C19H22N2O4S/c1-3-25-19(24)16-12(2)11-26-18-15(17(23)21(16)18)20-14(22)10-9-13-7-5-4-6-8-13/h4-8,15,18H,3,9-11H2,1-2H3,(H,20,22)/t15-,18-/m1/s1
InChIKeyDDLHFVCJSDNNNW-CRAIPNDOSA-N
MW374.46 g/mol
LogP1.86
Rot. Bonds6

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

ethyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 155525937) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is ethyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID155525937
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Nameethyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccccc3)C(=O)N12
InChIInChI=1S/C19H22N2O4S/c1-3-25-19(24)16-12(2)11-26-18-15(17(23)21(16)18)20-14(22)10-9-13-7-5-4-6-8-13/h4-8,15,18H,3,9-11H2,1-2H3,(H,20,22)/t15-,18-/m1/s1
InChIKeyDDLHFVCJSDNNNW-CRAIPNDOSA-N
XLogP1.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of ethyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 155525937) is ethyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for ethyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for ethyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccccc3)C(=O)N12.
What is the InChIKey of ethyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is DDLHFVCJSDNNNW-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-3-25-19(24)16-12(2)11-26-18-15(17(23)21(16)18)20-14(22)10-9-13-7-5-4-6-8-13/h4-8,15,18H,3,9-11H2,1-2H3,(H,20,22)/t15-,18-/m1/s1.
What are the key properties of ethyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
ethyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 155525937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).