methyl 5-(2-amino-5-ethylanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate

C23H23F3N2O3S — CID 89371825

About methyl 5-(2-amino-5-ethylanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate

methyl 5-(2-amino-5-ethylanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (PubChem CID 89371825) has the molecular formula C23H23F3N2O3S and a molecular weight of 464.51 g/mol. Its IUPAC name is methyl 5-(2-amino-5-ethylanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(2-amino-5-ethylanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
• PubChem CID: 89371825
• Molecular Formula: C23H23F3N2O3S
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.14
• IUPAC Name: methyl 5-(2-amino-5-ethylanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
• SMILES: CCc1ccc(N)c(Nc2cc(O[C@H](C)c3ccccc3C(F)(F)F)c(C(=O)OC)s2)c1
• InChI: InChI=1S/C23H23F3N2O3S/c1-4-14-9-10-17(27)18(11-14)28-20-12-19(21(32-20)22(29)30-3)31-13(2)15-7-5-6-8-16(15)23(24,25)26/h5-13,28H,4,27H2,1-3H3/t13-/m1/s1
• InChIKey: ARSFSKGRGSMDKD-CYBMUJFWSA-N
• XLogP: 6.58
• TPSA: 73.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-amino-5-ethylanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?

The IUPAC name of methyl 5-(2-amino-5-ethylanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (CID 89371825) is methyl 5-(2-amino-5-ethylanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-(2-amino-5-ethylanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-(2-amino-5-ethylanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is CCc1ccc(N)c(Nc2cc(O[C@H](C)c3ccccc3C(F)(F)F)c(C(=O)OC)s2)c1.

What is the InChIKey of methyl 5-(2-amino-5-ethylanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?

The InChIKey is ARSFSKGRGSMDKD-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H23F3N2O3S/c1-4-14-9-10-17(27)18(11-14)28-20-12-19(21(32-20)22(29)30-3)31-13(2)15-7-5-6-8-16(15)23(24,25)26/h5-13,28H,4,27H2,1-3H3/t13-/m1/s1.

What are the key properties of methyl 5-(2-amino-5-ethylanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?

methyl 5-(2-amino-5-ethylanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate has a molecular weight of 464.51 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(2-amino-5-ethylanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 89371825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).