4-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methylthiophene-2-carboxamide

C20H22BrF3N4OS — CID 143734315

About 4-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methylthiophene-2-carboxamide

4-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methylthiophene-2-carboxamide (PubChem CID 143734315) has the molecular formula C20H22BrF3N4OS and a molecular weight of 503.39 g/mol. Its IUPAC name is 4-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methylthiophene-2-carboxamide
• PubChem CID: 143734315
• Molecular Formula: C20H22BrF3N4OS
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.06
• IUPAC Name: 4-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methylthiophene-2-carboxamide
• SMILES: C/N=C(\C(Br)=CN)c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)sc1C
• InChI: InChI=1S/C20H22BrF3N4OS/c1-11-14(18(27-2)16(21)10-26)8-17(30-11)19(29)28-13(9-25)7-12-5-3-4-6-15(12)20(22,23)24/h3-6,8,10,13H,7,9,25-26H2,1-2H3,(H,28,29)/b16-10?,27-18-/t13-/m0/s1
• InChIKey: HPWHVQDENYTVJL-ZYRQSRJPSA-N
• XLogP: 3.99
• TPSA: 93.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methylthiophene-2-carboxamide?

The IUPAC name of 4-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methylthiophene-2-carboxamide (CID 143734315) is 4-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methylthiophene-2-carboxamide.

What is the SMILES notation for 4-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methylthiophene-2-carboxamide?

The canonical SMILES for 4-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methylthiophene-2-carboxamide is C/N=C(\C(Br)=CN)c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)sc1C.

What is the InChIKey of 4-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methylthiophene-2-carboxamide?

The InChIKey is HPWHVQDENYTVJL-ZYRQSRJPSA-N. The full InChI is InChI=1S/C20H22BrF3N4OS/c1-11-14(18(27-2)16(21)10-26)8-17(30-11)19(29)28-13(9-25)7-12-5-3-4-6-15(12)20(22,23)24/h3-6,8,10,13H,7,9,25-26H2,1-2H3,(H,28,29)/b16-10?,27-18-/t13-/m0/s1.

What are the key properties of 4-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methylthiophene-2-carboxamide?

4-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methylthiophene-2-carboxamide has a molecular weight of 503.39 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 143734315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).