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

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

4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide (PubChem CID 143734337) has the molecular formula C19H20ClF3N4OS and a molecular weight of 444.91 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]thiophene-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]thiophene-2-carboxamide
PubChem CID	143734337
Molecular Formula	C19H20ClF3N4OS
Molecular Weight	444.91 g/mol
Exact Mass	444.10
IUPAC Name	4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide
SMILES	C/N=C(\C(Cl)=CN)c1csc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)c1
InChI	InChI=1S/C19H20ClF3N4OS/c1-26-17(15(20)9-25)12-7-16(29-10-12)18(28)27-13(8-24)6-11-4-2-3-5-14(11)19(21,22)23/h2-5,7,9-10,13H,6,8,24-25H2,1H3,(H,27,28)/b15-9?,26-17-/t13-/m0/s1
InChIKey	YPEWKAOOZKZVSN-CBQVVCDBSA-N
XLogP	3.52
TPSA	93.50 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.91
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

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]thiophene-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]thiophene-2-carboxamide (CID 143734337) is 4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]thiophene-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]thiophene-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]thiophene-2-carboxamide is C/N=C(\C(Cl)=CN)c1csc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)c1.

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

The InChIKey is YPEWKAOOZKZVSN-CBQVVCDBSA-N. The full InChI is InChI=1S/C19H20ClF3N4OS/c1-26-17(15(20)9-25)12-7-16(29-10-12)18(28)27-13(8-24)6-11-4-2-3-5-14(11)19(21,22)23/h2-5,7,9-10,13H,6,8,24-25H2,1H3,(H,27,28)/b15-9?,26-17-/t13-/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]thiophene-2-carboxamide?

4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide has a molecular weight of 444.91 g/mol, XLogP of 3.52, 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]thiophene-2-carboxamide is sourced from PubChem (CID 143734337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).