[(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium

C19H21ClF3N4OS+ — CID 143734336

IUPAC[(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(Cl)=C(\[NH2+]C)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/h2-5,7,9-10,13,25-26H,6,8,24H2,1H3,(H,27,28)/p+1/b17-15+,25-9+/t13-/m0/s1
InChIKeyLUAADHPZPIXXQZ-YALYHGKSSA-O
MW445.92 g/mol
LogP2.82
Rot. Bonds8

About [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium

[(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium (PubChem CID 143734336) has the molecular formula C19H21ClF3N4OS+ and a molecular weight of 445.92 g/mol. Its IUPAC name is [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium.

Molecular Properties

Compound Name[(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium
PubChem CID143734336
Molecular FormulaC19H21ClF3N4OS+
Molecular Weight445.92 g/mol
Exact Mass445.11
IUPAC Name[(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(Cl)=C(\[NH2+]C)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/h2-5,7,9-10,13,25-26H,6,8,24H2,1H3,(H,27,28)/p+1/b17-15+,25-9+/t13-/m0/s1
InChIKeyLUAADHPZPIXXQZ-YALYHGKSSA-O
XLogP2.82
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 5771838
N-(2-(pyrrolidin-1-yl)-2-(thiophen-3-yl)ethyl)-2-(trifluoromethyl)benzamide
CID 16931556
N-[(R)-2-(1-azepanyl)-2-(3-thienyl)ethyl]o-(trifluoromethyl)benzamide
CID 51446238
N-(2-(4-(thiophen-2-yl)piperidin-1-yl)ethyl)-2-(trifluoromethyl)benzamide
CID 71787090
N-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 3247443
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]thiophene-3-carboxamide
CID 42930436
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide
CID 57826520
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)-5-methylthiophene-2-carboxamide
CID 57826659
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide
CID 57826675
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide
CID 59193111
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(trifluoromethyl)thiophene-3-carboxamide
CID 67357609
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide
CID 71072648

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium?
The IUPAC name of [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium (CID 143734336) is [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium.
What is the SMILES notation for [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium?
The canonical SMILES for [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium is [H]/N=C/C(Cl)=C(\[NH2+]C)c1csc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)c1.
What is the InChIKey of [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium?
The InChIKey is LUAADHPZPIXXQZ-YALYHGKSSA-O. 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/h2-5,7,9-10,13,25-26H,6,8,24H2,1H3,(H,27,28)/p+1/b17-15+,25-9+/t13-/m0/s1.
What are the key properties of [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium?
[(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium has a molecular weight of 445.92 g/mol, XLogP of 2.82, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium is sourced from PubChem (CID 143734336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).