(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one

C20H18ClN3OS — CID 9255414

IUPAC(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H18ClN3OS/c21-20-16-3-1-2-4-17(16)26-18(20)5-6-19(25)24-13-11-23(12-14-24)15-7-9-22-10-8-15/h1-10H,11-14H2/b6-5+
InChIKeyUBMAXNVFFGTZOX-AATRIKPKSA-N
MW383.90 g/mol
LogP4.31
Rot. Bonds3

About (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 9255414) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID9255414
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H18ClN3OS/c21-20-16-3-1-2-4-17(16)26-18(20)5-6-19(25)24-13-11-23(12-14-24)15-7-9-22-10-8-15/h1-10H,11-14H2/b6-5+
InChIKeyUBMAXNVFFGTZOX-AATRIKPKSA-N
XLogP4.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)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-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one (CID 9255414) is (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1sc2ccccc2c1Cl)N1CCN(c2ccncc2)CC1.
What is the InChIKey of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is UBMAXNVFFGTZOX-AATRIKPKSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c21-20-16-3-1-2-4-17(16)26-18(20)5-6-19(25)24-13-11-23(12-14-24)15-7-9-22-10-8-15/h1-10H,11-14H2/b6-5+.
What are the key properties of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 383.90 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 9255414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).