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

C21H18Cl2N2O4S2 — CID 151909485

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

(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 151909485) has the molecular formula C21H18Cl2N2O4S2 and a molecular weight of 497.43 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 151909485
• Molecular Formula: C21H18Cl2N2O4S2
• Molecular Weight: 497.43 g/mol
• Exact Mass: 496.01
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(Sc3cc(Cl)ccc3Cl)CS[C@@H]3[C@H](N)C(=O)N23)cc1
• InChI: InChI=1S/C21H18Cl2N2O4S2/c1-28-13-5-2-11(3-6-13)9-29-21(27)18-16(10-30-20-17(24)19(26)25(18)20)31-15-8-12(22)4-7-14(15)23/h2-8,17,20H,9-10,24H2,1H3/t17-,20-/m1/s1
• InChIKey: SULNKJGVOCIDMJ-YLJYHZDGSA-N
• XLogP: 4.29
• TPSA: 81.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.43
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 151909485) is (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(Sc3cc(Cl)ccc3Cl)CS[C@@H]3[C@H](N)C(=O)N23)cc1.

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

The InChIKey is SULNKJGVOCIDMJ-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4S2/c1-28-13-5-2-11(3-6-13)9-29-21(27)18-16(10-30-20-17(24)19(26)25(18)20)31-15-8-12(22)4-7-14(15)23/h2-8,17,20H,9-10,24H2,1H3/t17-,20-/m1/s1.

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

(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 497.43 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 151909485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).