2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone

C24H25ClFN3O2S2 — CID 98420316

About 2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone

2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone (PubChem CID 98420316) has the molecular formula C24H25ClFN3O2S2 and a molecular weight of 506.07 g/mol. Its IUPAC name is 2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
• PubChem CID: 98420316
• Molecular Formula: C24H25ClFN3O2S2
• Molecular Weight: 506.07 g/mol
• Exact Mass: 505.11
• IUPAC Name: 2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
• SMILES: C[C@@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C24H25ClFN3O2S2/c1-14(17-11-15-6-7-16(17)10-15)29-23(12-31-20-5-3-2-4-18(20)26)27-28-24(29)32-13-19(30)21-8-9-22(25)33-21/h2-5,8-9,14-17H,6-7,10-13H2,1H3/t14-,15+,16+,17+/m0/s1
• InChIKey: OHPQBMZAIDDUKT-YLFCFFPRSA-N
• XLogP: 6.68
• TPSA: 57.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.07
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?

The IUPAC name of 2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone (CID 98420316) is 2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone.

What is the SMILES notation for 2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?

The canonical SMILES for 2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone is C[C@@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)c1ccc(Cl)s1.

What is the InChIKey of 2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?

The InChIKey is OHPQBMZAIDDUKT-YLFCFFPRSA-N. The full InChI is InChI=1S/C24H25ClFN3O2S2/c1-14(17-11-15-6-7-16(17)10-15)29-23(12-31-20-5-3-2-4-18(20)26)27-28-24(29)32-13-19(30)21-8-9-22(25)33-21/h2-5,8-9,14-17H,6-7,10-13H2,1H3/t14-,15+,16+,17+/m0/s1.

What are the key properties of 2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?

2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone has a molecular weight of 506.07 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone is sourced from PubChem (CID 98420316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).