(Z)-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(pyridin-2-ylmethylimino)but-1-en-1-amine

C21H18F3N3O2S2 — CID 59631768

IUPAC(Z)-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(pyridin-2-ylmethylimino)but-1-en-1-amine
SMILESCS(=O)(=O)c1cccc(-c2ccc(/C(N)=C/C(=N/Cc3ccccn3)C(F)(F)F)s2)c1
InChIInChI=1S/C21H18F3N3O2S2/c1-31(28,29)16-7-4-5-14(11-16)18-8-9-19(30-18)17(25)12-20(21(22,23)24)27-13-15-6-2-3-10-26-15/h2-12H,13,25H2,1H3/b17-12-,27-20-
InChIKeyTWQUXCBDHQCGGE-GOXNSVPTSA-N
MW465.52 g/mol
LogP4.72
Rot. Bonds6

About (Z)-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(pyridin-2-ylmethylimino)but-1-en-1-amine

(Z)-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(pyridin-2-ylmethylimino)but-1-en-1-amine (PubChem CID 59631768) has the molecular formula C21H18F3N3O2S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is (Z)-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(pyridin-2-ylmethylimino)but-1-en-1-amine.

Molecular Properties

Compound Name(Z)-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(pyridin-2-ylmethylimino)but-1-en-1-amine
PubChem CID59631768
Molecular FormulaC21H18F3N3O2S2
Molecular Weight465.52 g/mol
Exact Mass465.08
IUPAC Name(Z)-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(pyridin-2-ylmethylimino)but-1-en-1-amine
SMILESCS(=O)(=O)c1cccc(-c2ccc(/C(N)=C/C(=N/Cc3ccccn3)C(F)(F)F)s2)c1
InChIInChI=1S/C21H18F3N3O2S2/c1-31(28,29)16-7-4-5-14(11-16)18-8-9-19(30-18)17(25)12-20(21(22,23)24)27-13-15-6-2-3-10-26-15/h2-12H,13,25H2,1H3/b17-12-,27-20-
InChIKeyTWQUXCBDHQCGGE-GOXNSVPTSA-N
XLogP4.72
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (Z)-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(pyridin-2-ylmethylimino)but-1-en-1-amine?
The IUPAC name of (Z)-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(pyridin-2-ylmethylimino)but-1-en-1-amine (CID 59631768) is (Z)-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(pyridin-2-ylmethylimino)but-1-en-1-amine.
What is the SMILES notation for (Z)-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(pyridin-2-ylmethylimino)but-1-en-1-amine?
The canonical SMILES for (Z)-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(pyridin-2-ylmethylimino)but-1-en-1-amine is CS(=O)(=O)c1cccc(-c2ccc(/C(N)=C/C(=N/Cc3ccccn3)C(F)(F)F)s2)c1.
What is the InChIKey of (Z)-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(pyridin-2-ylmethylimino)but-1-en-1-amine?
The InChIKey is TWQUXCBDHQCGGE-GOXNSVPTSA-N. The full InChI is InChI=1S/C21H18F3N3O2S2/c1-31(28,29)16-7-4-5-14(11-16)18-8-9-19(30-18)17(25)12-20(21(22,23)24)27-13-15-6-2-3-10-26-15/h2-12H,13,25H2,1H3/b17-12-,27-20-.
What are the key properties of (Z)-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(pyridin-2-ylmethylimino)but-1-en-1-amine?
(Z)-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(pyridin-2-ylmethylimino)but-1-en-1-amine has a molecular weight of 465.52 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(pyridin-2-ylmethylimino)but-1-en-1-amine is sourced from PubChem (CID 59631768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).