methyl 5-(2-amino-4-bromoanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate

C21H18BrF3N2O3S — CID 59799463

About methyl 5-(2-amino-4-bromoanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate

methyl 5-(2-amino-4-bromoanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (PubChem CID 59799463) has the molecular formula C21H18BrF3N2O3S and a molecular weight of 515.35 g/mol. Its IUPAC name is methyl 5-(2-amino-4-bromoanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(2-amino-4-bromoanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
• PubChem CID: 59799463
• Molecular Formula: C21H18BrF3N2O3S
• Molecular Weight: 515.35 g/mol
• Exact Mass: 514.02
• IUPAC Name: methyl 5-(2-amino-4-bromoanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(Nc2ccc(Br)cc2N)cc1O[C@H](C)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H18BrF3N2O3S/c1-11(13-5-3-4-6-14(13)21(23,24)25)30-17-10-18(31-19(17)20(28)29-2)27-16-8-7-12(22)9-15(16)26/h3-11,27H,26H2,1-2H3/t11-/m1/s1
• InChIKey: AUBBHHZVGNYJAT-LLVKDONJSA-N
• XLogP: 6.78
• TPSA: 73.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.35
LogP ≤ 5	6.78
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-4-bromoanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?

The IUPAC name of methyl 5-(2-amino-4-bromoanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (CID 59799463) is methyl 5-(2-amino-4-bromoanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-(2-amino-4-bromoanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-(2-amino-4-bromoanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is COC(=O)c1sc(Nc2ccc(Br)cc2N)cc1O[C@H](C)c1ccccc1C(F)(F)F.

What is the InChIKey of methyl 5-(2-amino-4-bromoanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?

The InChIKey is AUBBHHZVGNYJAT-LLVKDONJSA-N. The full InChI is InChI=1S/C21H18BrF3N2O3S/c1-11(13-5-3-4-6-14(13)21(23,24)25)30-17-10-18(31-19(17)20(28)29-2)27-16-8-7-12(22)9-15(16)26/h3-11,27H,26H2,1-2H3/t11-/m1/s1.

What are the key properties of methyl 5-(2-amino-4-bromoanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?

methyl 5-(2-amino-4-bromoanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate has a molecular weight of 515.35 g/mol, XLogP of 6.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(2-amino-4-bromoanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 59799463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).