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

C28H27N3O5S3 — CID 71570947

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

(4-methoxyphenyl)methyl (6R,7R)-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 71570947) has the molecular formula C28H27N3O5S3 and a molecular weight of 581.74 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[(4-aminophenyl)sulfanylmethyl]-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,7R)-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 71570947
• Molecular Formula: C28H27N3O5S3
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.11
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-[(4-aminophenyl)sulfanylmethyl]-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(CSc3ccc(N)cc3)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N23)cc1
• InChI: InChI=1S/C28H27N3O5S3/c1-35-20-8-4-17(5-9-20)14-36-28(34)25-18(15-38-21-10-6-19(29)7-11-21)16-39-27-24(26(33)31(25)27)30-23(32)13-22-3-2-12-37-22/h2-12,24,27H,13-16,29H2,1H3,(H,30,32)/t24-,27-/m1/s1
• InChIKey: NMLQSBNMZNWBML-SHQCIBLASA-N
• XLogP: 4.07
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[(4-aminophenyl)sulfanylmethyl]-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,7R)-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 71570947) is (4-methoxyphenyl)methyl (6R,7R)-3-[(4-aminophenyl)sulfanylmethyl]-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,7R)-3-[(4-aminophenyl)sulfanylmethyl]-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,7R)-3-[(4-aminophenyl)sulfanylmethyl]-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(CSc3ccc(N)cc3)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N23)cc1.

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

The InChIKey is NMLQSBNMZNWBML-SHQCIBLASA-N. The full InChI is InChI=1S/C28H27N3O5S3/c1-35-20-8-4-17(5-9-20)14-36-28(34)25-18(15-38-21-10-6-19(29)7-11-21)16-39-27-24(26(33)31(25)27)30-23(32)13-22-3-2-12-37-22/h2-12,24,27H,13-16,29H2,1H3,(H,30,32)/t24-,27-/m1/s1.

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

(4-methoxyphenyl)methyl (6R,7R)-3-[(4-aminophenyl)sulfanylmethyl]-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 581.74 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-3-[(4-aminophenyl)sulfanylmethyl]-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 71570947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).