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

C19H20ClF3N4OS — CID 143734337

IUPAC4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide
SMILESC/N=C(\C(Cl)=CN)c1csc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)c1
InChIInChI=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
InChIKeyYPEWKAOOZKZVSN-CBQVVCDBSA-N
MW444.91 g/mol
LogP3.52
Rot. Bonds7

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 Name4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide
PubChem CID143734337
Molecular FormulaC19H20ClF3N4OS
Molecular Weight444.91 g/mol
Exact Mass444.10
IUPAC Name4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide
SMILESC/N=C(\C(Cl)=CN)c1csc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)c1
InChIInChI=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
InChIKeyYPEWKAOOZKZVSN-CBQVVCDBSA-N
XLogP3.52
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.91
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).