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

C19H19Cl2F3N4OS — CID 143734349

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

4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chlorothiophene-2-carboxamide (PubChem CID 143734349) has the molecular formula C19H19Cl2F3N4OS and a molecular weight of 479.36 g/mol. Its IUPAC name is 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chlorothiophene-2-carboxamide
• PubChem CID: 143734349
• Molecular Formula: C19H19Cl2F3N4OS
• Molecular Weight: 479.36 g/mol
• Exact Mass: 478.06
• IUPAC Name: 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chlorothiophene-2-carboxamide
• SMILES: C/N=C(\C(Cl)=CN)c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)sc1Cl
• InChI: InChI=1S/C19H19Cl2F3N4OS/c1-27-16(14(20)9-26)12-7-15(30-17(12)21)18(29)28-11(8-25)6-10-4-2-3-5-13(10)19(22,23)24/h2-5,7,9,11H,6,8,25-26H2,1H3,(H,28,29)/b14-9?,27-16-/t11-/m0/s1
• InChIKey: JZRHZEPRVGZECH-DAYYPLTASA-N
• XLogP: 4.18
• TPSA: 93.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.36
LogP ≤ 5	4.18
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-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chlorothiophene-2-carboxamide?

The IUPAC name of 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chlorothiophene-2-carboxamide (CID 143734349) is 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chlorothiophene-2-carboxamide.

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

The canonical SMILES for 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chlorothiophene-2-carboxamide is C/N=C(\C(Cl)=CN)c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)sc1Cl.

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

The InChIKey is JZRHZEPRVGZECH-DAYYPLTASA-N. The full InChI is InChI=1S/C19H19Cl2F3N4OS/c1-27-16(14(20)9-26)12-7-15(30-17(12)21)18(29)28-11(8-25)6-10-4-2-3-5-13(10)19(22,23)24/h2-5,7,9,11H,6,8,25-26H2,1H3,(H,28,29)/b14-9?,27-16-/t11-/m0/s1.

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

4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chlorothiophene-2-carboxamide has a molecular weight of 479.36 g/mol, XLogP of 4.18, 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-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 143734349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).