(E)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-one

C25H21NO2S — CID 90348291

IUPAC(E)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-one
SMILESCOc1ccc2c(Nc3ccc(/C=C/C(C)=O)cc3)c(-c3ccccc3)sc2c1
InChIInChI=1S/C25H21NO2S/c1-17(27)8-9-18-10-12-20(13-11-18)26-24-22-15-14-21(28-2)16-23(22)29-25(24)19-6-4-3-5-7-19/h3-16,26H,1-2H3/b9-8+
InChIKeyHHGWVMCEHSHOSQ-CMDGGOBGSA-N
MW399.52 g/mol
LogP6.92
Rot. Bonds6

About (E)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-one

(E)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-one (PubChem CID 90348291) has the molecular formula C25H21NO2S and a molecular weight of 399.52 g/mol. Its IUPAC name is (E)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-one
PubChem CID90348291
Molecular FormulaC25H21NO2S
Molecular Weight399.52 g/mol
Exact Mass399.13
IUPAC Name(E)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-one
SMILESCOc1ccc2c(Nc3ccc(/C=C/C(C)=O)cc3)c(-c3ccccc3)sc2c1
InChIInChI=1S/C25H21NO2S/c1-17(27)8-9-18-10-12-20(13-11-18)26-24-22-15-14-21(28-2)16-23(22)29-25(24)19-6-4-3-5-7-19/h3-16,26H,1-2H3/b9-8+
InChIKeyHHGWVMCEHSHOSQ-CMDGGOBGSA-N
XLogP6.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-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)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-one (CID 90348291) is (E)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-one is COc1ccc2c(Nc3ccc(/C=C/C(C)=O)cc3)c(-c3ccccc3)sc2c1.
What is the InChIKey of (E)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-one?
The InChIKey is HHGWVMCEHSHOSQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H21NO2S/c1-17(27)8-9-18-10-12-20(13-11-18)26-24-22-15-14-21(28-2)16-23(22)29-25(24)19-6-4-3-5-7-19/h3-16,26H,1-2H3/b9-8+.
What are the key properties of (E)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-one?
(E)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-one has a molecular weight of 399.52 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 90348291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).