2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid

C24H22F3NO2S — CID 10297324

About 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid

2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid (PubChem CID 10297324) has the molecular formula C24H22F3NO2S and a molecular weight of 445.51 g/mol. Its IUPAC name is 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid
• PubChem CID: 10297324
• Molecular Formula: C24H22F3NO2S
• Molecular Weight: 445.51 g/mol
• Exact Mass: 445.13
• IUPAC Name: 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid
• SMILES: Cc1cscc1/C(=C\CN(C)CC(=O)O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C24H22F3NO2S/c1-16-14-31-15-22(16)21(10-11-28(2)13-23(29)30)18-8-6-17(7-9-18)19-4-3-5-20(12-19)24(25,26)27/h3-10,12,14-15H,11,13H2,1-2H3,(H,29,30)/b21-10-
• InChIKey: ZPBVQGQNAORLKY-FBHDLOMBSA-N
• XLogP: 6.19
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.51
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid?

The IUPAC name of 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid (CID 10297324) is 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid.

What is the SMILES notation for 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid?

The canonical SMILES for 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid is Cc1cscc1/C(=C\CN(C)CC(=O)O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid?

The InChIKey is ZPBVQGQNAORLKY-FBHDLOMBSA-N. The full InChI is InChI=1S/C24H22F3NO2S/c1-16-14-31-15-22(16)21(10-11-28(2)13-23(29)30)18-8-6-17(7-9-18)19-4-3-5-20(12-19)24(25,26)27/h3-10,12,14-15H,11,13H2,1-2H3,(H,29,30)/b21-10-.

What are the key properties of 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid?

2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid has a molecular weight of 445.51 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid is sourced from PubChem (CID 10297324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).