3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid

C20H16BrF2N3O2S — CID 126524391

About 3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid

3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid (PubChem CID 126524391) has the molecular formula C20H16BrF2N3O2S and a molecular weight of 480.33 g/mol. Its IUPAC name is 3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
• PubChem CID: 126524391
• Molecular Formula: C20H16BrF2N3O2S
• Molecular Weight: 480.33 g/mol
• Exact Mass: 479.01
• IUPAC Name: 3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
• SMILES: CC1(c2cc(/C=C(\F)c3ccc(Br)cn3)ccc2F)N=C(N)SC2(C(=O)O)CC21
• InChI: InChI=1S/C20H16BrF2N3O2S/c1-19(16-8-20(16,17(27)28)29-18(24)26-19)12-6-10(2-4-13(12)22)7-14(23)15-5-3-11(21)9-25-15/h2-7,9,16H,8H2,1H3,(H2,24,26)(H,27,28)/b14-7-
• InChIKey: IVFPISDTRVSPBD-AUWJEWJLSA-N
• XLogP: 4.57
• TPSA: 88.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.33
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?

The IUPAC name of 3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid (CID 126524391) is 3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid.

What is the SMILES notation for 3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?

The canonical SMILES for 3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid is CC1(c2cc(/C=C(\F)c3ccc(Br)cn3)ccc2F)N=C(N)SC2(C(=O)O)CC21.

What is the InChIKey of 3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?

The InChIKey is IVFPISDTRVSPBD-AUWJEWJLSA-N. The full InChI is InChI=1S/C20H16BrF2N3O2S/c1-19(16-8-20(16,17(27)28)29-18(24)26-19)12-6-10(2-4-13(12)22)7-14(23)15-5-3-11(21)9-25-15/h2-7,9,16H,8H2,1H3,(H2,24,26)(H,27,28)/b14-7-.

What are the key properties of 3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?

3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid has a molecular weight of 480.33 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid is sourced from PubChem (CID 126524391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).