N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide

C20H19ClFN3O4S — CID 170002997

About N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide

N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide (PubChem CID 170002997) has the molecular formula C20H19ClFN3O4S and a molecular weight of 451.91 g/mol. Its IUPAC name is N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide
• PubChem CID: 170002997
• Molecular Formula: C20H19ClFN3O4S
• Molecular Weight: 451.91 g/mol
• Exact Mass: 451.08
• IUPAC Name: N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide
• SMILES: C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)CSON1c2ccccc21
• InChI: InChI=1S/C20H19ClFN3O4S/c1-13(24-20(27)12-30-29-25-17-4-2-3-5-18(17)25)8-9-23-19(26)11-28-14-6-7-15(21)16(22)10-14/h2-7,10H,1,8-9,11-12H2,(H,23,26)(H,24,27)
• InChIKey: DRMKRBKNCAVPTG-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 79.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.91
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide?

The IUPAC name of N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide (CID 170002997) is N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide.

What is the SMILES notation for N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide?

The canonical SMILES for N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide is C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)CSON1c2ccccc21.

What is the InChIKey of N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide?

The InChIKey is DRMKRBKNCAVPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O4S/c1-13(24-20(27)12-30-29-25-17-4-2-3-5-18(17)25)8-9-23-19(26)11-28-14-6-7-15(21)16(22)10-14/h2-7,10H,1,8-9,11-12H2,(H,23,26)(H,24,27).

What are the key properties of N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide?

N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide has a molecular weight of 451.91 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide is sourced from PubChem (CID 170002997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).