(4-methoxyphenyl)methyl (4R,5R,6S)-4-(cyanomethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C25H30N4O5S2Si — CID 10257192

About (4-methoxyphenyl)methyl (4R,5R,6S)-4-(cyanomethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (4R,5R,6S)-4-(cyanomethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10257192) has the molecular formula C25H30N4O5S2Si and a molecular weight of 558.76 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4R,5R,6S)-4-(cyanomethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (4R,5R,6S)-4-(cyanomethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 10257192
• Molecular Formula: C25H30N4O5S2Si
• Molecular Weight: 558.76 g/mol
• Exact Mass: 558.14
• IUPAC Name: (4-methoxyphenyl)methyl (4R,5R,6S)-4-(cyanomethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(CSc3nncs3)[C@@H](CC#N)[C@@H]3[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N23)cc1
• InChI: InChI=1S/C25H30N4O5S2Si/c1-15(34-37(3,4)5)20-21-18(10-11-26)19(13-35-25-28-27-14-36-25)22(29(21)23(20)30)24(31)33-12-16-6-8-17(32-2)9-7-16/h6-9,14-15,18,20-21H,10,12-13H2,1-5H3/t15-,18-,20-,21-/m1/s1
• InChIKey: OIMRFKIIEKADDH-ZQYQINFJSA-N
• XLogP: 4.25
• TPSA: 114.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.76
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (4R,5R,6S)-4-(cyanomethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (4R,5R,6S)-4-(cyanomethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10257192) is (4-methoxyphenyl)methyl (4R,5R,6S)-4-(cyanomethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (4R,5R,6S)-4-(cyanomethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (4R,5R,6S)-4-(cyanomethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CSc3nncs3)[C@@H](CC#N)[C@@H]3[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (4R,5R,6S)-4-(cyanomethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is OIMRFKIIEKADDH-ZQYQINFJSA-N. The full InChI is InChI=1S/C25H30N4O5S2Si/c1-15(34-37(3,4)5)20-21-18(10-11-26)19(13-35-25-28-27-14-36-25)22(29(21)23(20)30)24(31)33-12-16-6-8-17(32-2)9-7-16/h6-9,14-15,18,20-21H,10,12-13H2,1-5H3/t15-,18-,20-,21-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (4R,5R,6S)-4-(cyanomethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (4R,5R,6S)-4-(cyanomethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 558.76 g/mol, XLogP of 4.25, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (4R,5R,6S)-4-(cyanomethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10257192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).