2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone

C24H27FN4O4S — CID 160515281

About 2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone

2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone (PubChem CID 160515281) has the molecular formula C24H27FN4O4S and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone
• PubChem CID: 160515281
• Molecular Formula: C24H27FN4O4S
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.17
• IUPAC Name: 2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone
• SMILES: COC[C@]12C[C@H]1[C@@](C)(c1cc(CC(=O)c3cnc(OCC4CCO4)cn3)ccc1F)N=C(N)S2
• InChI: InChI=1S/C24H27FN4O4S/c1-23(20-9-24(20,13-31-2)34-22(26)29-23)16-7-14(3-4-17(16)25)8-19(30)18-10-28-21(11-27-18)33-12-15-5-6-32-15/h3-4,7,10-11,15,20H,5-6,8-9,12-13H2,1-2H3,(H2,26,29)/t15?,20-,23+,24+/m0/s1
• InChIKey: QTOMCOVWKAWORC-UOEKUERSSA-N
• XLogP: 2.89
• TPSA: 108.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone?

The IUPAC name of 2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone (CID 160515281) is 2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone.

What is the SMILES notation for 2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone?

The canonical SMILES for 2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone is COC[C@]12C[C@H]1[C@@](C)(c1cc(CC(=O)c3cnc(OCC4CCO4)cn3)ccc1F)N=C(N)S2.

What is the InChIKey of 2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone?

The InChIKey is QTOMCOVWKAWORC-UOEKUERSSA-N. The full InChI is InChI=1S/C24H27FN4O4S/c1-23(20-9-24(20,13-31-2)34-22(26)29-23)16-7-14(3-4-17(16)25)8-19(30)18-10-28-21(11-27-18)33-12-15-5-6-32-15/h3-4,7,10-11,15,20H,5-6,8-9,12-13H2,1-2H3,(H2,26,29)/t15?,20-,23+,24+/m0/s1.

What are the key properties of 2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone?

2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone has a molecular weight of 486.57 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone is sourced from PubChem (CID 160515281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).