(4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H26N2O7S2 — CID 70577309

About (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70577309) has the molecular formula C25H26N2O7S2 and a molecular weight of 530.62 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70577309
• Molecular Formula: C25H26N2O7S2
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.12
• IUPAC Name: (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(C(C)OC(C)=O)CS[C@@H]3C(NC(=O)Cc4cccs4)C(=O)N23)cc1
• InChI: InChI=1S/C25H26N2O7S2/c1-14(34-15(2)28)19-13-36-24-21(26-20(29)11-18-5-4-10-35-18)23(30)27(24)22(19)25(31)33-12-16-6-8-17(32-3)9-7-16/h4-10,14,21,24H,11-13H2,1-3H3,(H,26,29)/t14?,21?,24-/m1/s1
• InChIKey: AJDZAOMTQLCVQT-XKWPDNFHSA-N
• XLogP: 2.65
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70577309) is (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(C(C)OC(C)=O)CS[C@@H]3C(NC(=O)Cc4cccs4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AJDZAOMTQLCVQT-XKWPDNFHSA-N. The full InChI is InChI=1S/C25H26N2O7S2/c1-14(34-15(2)28)19-13-36-24-21(26-20(29)11-18-5-4-10-35-18)23(30)27(24)22(19)25(31)33-12-16-6-8-17(32-3)9-7-16/h4-10,14,21,24H,11-13H2,1-3H3,(H,26,29)/t14?,21?,24-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 530.62 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70577309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).