2-[[5-bromo-4-(3-cyclopropyl-5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid

C17H18BrF2N3O2S2 — CID 138538469

About 2-[[5-bromo-4-(3-cyclopropyl-5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid

2-[[5-bromo-4-(3-cyclopropyl-5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 138538469) has the molecular formula C17H18BrF2N3O2S2 and a molecular weight of 478.38 g/mol. Its IUPAC name is 2-[[5-bromo-4-(3-cyclopropyl-5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-bromo-4-(3-cyclopropyl-5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid
• PubChem CID: 138538469
• Molecular Formula: C17H18BrF2N3O2S2
• Molecular Weight: 478.38 g/mol
• Exact Mass: 477.00
• IUPAC Name: 2-[[5-bromo-4-(3-cyclopropyl-5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid
• SMILES: CC(C)(Sc1nnc(Br)n1-c1sc(C2CC2)c2c1CCC(F)(F)C2)C(=O)O
• InChI: InChI=1S/C17H18BrF2N3O2S2/c1-16(2,13(24)25)27-15-22-21-14(18)23(15)12-9-5-6-17(19,20)7-10(9)11(26-12)8-3-4-8/h8H,3-7H2,1-2H3,(H,24,25)
• InChIKey: CNFFDYZDUGWMRQ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.38
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-(3-cyclopropyl-5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid?

The IUPAC name of 2-[[5-bromo-4-(3-cyclopropyl-5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid (CID 138538469) is 2-[[5-bromo-4-(3-cyclopropyl-5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[5-bromo-4-(3-cyclopropyl-5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[[5-bromo-4-(3-cyclopropyl-5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nnc(Br)n1-c1sc(C2CC2)c2c1CCC(F)(F)C2)C(=O)O.

What is the InChIKey of 2-[[5-bromo-4-(3-cyclopropyl-5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid?

The InChIKey is CNFFDYZDUGWMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N3O2S2/c1-16(2,13(24)25)27-15-22-21-14(18)23(15)12-9-5-6-17(19,20)7-10(9)11(26-12)8-3-4-8/h8H,3-7H2,1-2H3,(H,24,25).

What are the key properties of 2-[[5-bromo-4-(3-cyclopropyl-5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid?

2-[[5-bromo-4-(3-cyclopropyl-5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 478.38 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-4-(3-cyclopropyl-5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 138538469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).