ethyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H24N2O5S — CID 155554184

IUPACethyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-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)CCc3ccc(OC)cc3)C(=O)N12
InChIInChI=1S/C20H24N2O5S/c1-4-27-20(25)17-12(2)11-28-19-16(18(24)22(17)19)21-15(23)10-7-13-5-8-14(26-3)9-6-13/h5-6,8-9,16,19H,4,7,10-11H2,1-3H3,(H,21,23)/t16-,19-/m1/s1
InChIKeyYHAVAJNWJDFQII-VQIMIIECSA-N
MW404.49 g/mol
LogP1.86
Rot. Bonds7

About ethyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

ethyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 155554184) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID155554184
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Nameethyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-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)CCc3ccc(OC)cc3)C(=O)N12
InChIInChI=1S/C20H24N2O5S/c1-4-27-20(25)17-12(2)11-28-19-16(18(24)22(17)19)21-15(23)10-7-13-5-8-14(26-3)9-6-13/h5-6,8-9,16,19H,4,7,10-11H2,1-3H3,(H,21,23)/t16-,19-/m1/s1
InChIKeyYHAVAJNWJDFQII-VQIMIIECSA-N
XLogP1.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of ethyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 155554184) is ethyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for ethyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for ethyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-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)CCc3ccc(OC)cc3)C(=O)N12.
What is the InChIKey of ethyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is YHAVAJNWJDFQII-VQIMIIECSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-4-27-20(25)17-12(2)11-28-19-16(18(24)22(17)19)21-15(23)10-7-13-5-8-14(26-3)9-6-13/h5-6,8-9,16,19H,4,7,10-11H2,1-3H3,(H,21,23)/t16-,19-/m1/s1.
What are the key properties of ethyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
ethyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 155554184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).