(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]prop-2-en-1-one

C24H22F3NO3S — CID 58857044

IUPAC(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]prop-2-en-1-one
SMILESCOc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(CNCC(F)(F)F)cc1
InChIInChI=1S/C24H22F3NO3S/c1-30-21-13-22(31-2)19(23-4-3-11-32-23)12-18(21)9-10-20(29)17-7-5-16(6-8-17)14-28-15-24(25,26)27/h3-13,28H,14-15H2,1-2H3/b10-9+
InChIKeySXIFLJFTTUFTGT-MDZDMXLPSA-N
MW461.51 g/mol
LogP5.98
Rot. Bonds9

About (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]prop-2-en-1-one

(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]prop-2-en-1-one (PubChem CID 58857044) has the molecular formula C24H22F3NO3S and a molecular weight of 461.51 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]prop-2-en-1-one
PubChem CID58857044
Molecular FormulaC24H22F3NO3S
Molecular Weight461.51 g/mol
Exact Mass461.13
IUPAC Name(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]prop-2-en-1-one
SMILESCOc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(CNCC(F)(F)F)cc1
InChIInChI=1S/C24H22F3NO3S/c1-30-21-13-22(31-2)19(23-4-3-11-32-23)12-18(21)9-10-20(29)17-7-5-16(6-8-17)14-28-15-24(25,26)27/h3-13,28H,14-15H2,1-2H3/b10-9+
InChIKeySXIFLJFTTUFTGT-MDZDMXLPSA-N
XLogP5.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]prop-2-en-1-one (CID 58857044) is (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]prop-2-en-1-one is COc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(CNCC(F)(F)F)cc1.
What is the InChIKey of (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]prop-2-en-1-one?
The InChIKey is SXIFLJFTTUFTGT-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H22F3NO3S/c1-30-21-13-22(31-2)19(23-4-3-11-32-23)12-18(21)9-10-20(29)17-7-5-16(6-8-17)14-28-15-24(25,26)27/h3-13,28H,14-15H2,1-2H3/b10-9+.
What are the key properties of (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]prop-2-en-1-one?
(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]prop-2-en-1-one has a molecular weight of 461.51 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 58857044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).