4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid

C25H22F3NO4S — CID 138670951

About 4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 138670951) has the molecular formula C25H22F3NO4S and a molecular weight of 489.52 g/mol. Its IUPAC name is 4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 138670951
• Molecular Formula: C25H22F3NO4S
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.12
• IUPAC Name: 4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1c(Cc2ccc(C(F)(F)F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H22F3NO4S/c1-14(16-4-6-17(7-5-16)24(31)32)29-23(30)22-19-10-11-33-13-21(19)34-20(22)12-15-2-8-18(9-3-15)25(26,27)28/h2-9,14H,10-13H2,1H3,(H,29,30)(H,31,32)/t14-/m0/s1
• InChIKey: MFXBORMLOKAXKZ-AWEZNQCLSA-N
• XLogP: 5.62
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid (CID 138670951) is 4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(Cc2ccc(C(F)(F)F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is MFXBORMLOKAXKZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H22F3NO4S/c1-14(16-4-6-17(7-5-16)24(31)32)29-23(30)22-19-10-11-33-13-21(19)34-20(22)12-15-2-8-18(9-3-15)25(26,27)28/h2-9,14H,10-13H2,1H3,(H,29,30)(H,31,32)/t14-/m0/s1.

What are the key properties of 4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 489.52 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 138670951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).