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

C25H23F3N2O4S — CID 138671611

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

4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 138671611) has the molecular formula C25H23F3N2O4S and a molecular weight of 504.53 g/mol. Its IUPAC name is 4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methylamino]-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]methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 138671611
• Molecular Formula: C25H23F3N2O4S
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.13
• IUPAC Name: 4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1c(NCc2ccc(C(F)(F)F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H23F3N2O4S/c1-14(16-4-6-17(7-5-16)24(32)33)30-22(31)21-19-10-11-34-13-20(19)35-23(21)29-12-15-2-8-18(9-3-15)25(26,27)28/h2-9,14,29H,10-13H2,1H3,(H,30,31)(H,32,33)/t14-/m0/s1
• InChIKey: APEVIMNVMJPHEE-AWEZNQCLSA-N
• XLogP: 5.64
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methylamino]-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]methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid (CID 138671611) is 4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methylamino]-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]methylamino]-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]methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(NCc2ccc(C(F)(F)F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1.

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

The InChIKey is APEVIMNVMJPHEE-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23F3N2O4S/c1-14(16-4-6-17(7-5-16)24(32)33)30-22(31)21-19-10-11-34-13-20(19)35-23(21)29-12-15-2-8-18(9-3-15)25(26,27)28/h2-9,14,29H,10-13H2,1H3,(H,30,31)(H,32,33)/t14-/m0/s1.

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

4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 504.53 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 138671611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).