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

C29H25IN2O5S2 — CID 10675963

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

(4-methoxyphenyl)methyl (6R,7R)-3-(2-iodophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10675963) has the molecular formula C29H25IN2O5S2 and a molecular weight of 672.57 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-(2-iodophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-3-(2-iodophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10675963
• Molecular Formula: C29H25IN2O5S2
• Molecular Weight: 672.57 g/mol
• Exact Mass: 672.02
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-(2-iodophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(Sc3ccccc3I)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C29H25IN2O5S2/c1-36-20-13-11-19(12-14-20)16-37-29(35)26-23(39-22-10-6-5-9-21(22)30)17-38-28-25(27(34)32(26)28)31-24(33)15-18-7-3-2-4-8-18/h2-14,25,28H,15-17H2,1H3,(H,31,33)/t25-,28-/m1/s1
• InChIKey: YRIOFXRYTBQFPG-LEAFIULHSA-N
• XLogP: 4.99
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.57
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-(2-iodophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10675963) is (4-methoxyphenyl)methyl (6R,7R)-3-(2-iodophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)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-(2-iodophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-3-(2-iodophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(Sc3ccccc3I)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1.

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

The InChIKey is YRIOFXRYTBQFPG-LEAFIULHSA-N. The full InChI is InChI=1S/C29H25IN2O5S2/c1-36-20-13-11-19(12-14-20)16-37-29(35)26-23(39-22-10-6-5-9-21(22)30)17-38-28-25(27(34)32(26)28)31-24(33)15-18-7-3-2-4-8-18/h2-14,25,28H,15-17H2,1H3,(H,31,33)/t25-,28-/m1/s1.

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

(4-methoxyphenyl)methyl (6R,7R)-3-(2-iodophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 672.57 g/mol, XLogP of 4.99, 9 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)-3-(2-iodophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10675963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).