(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one

C20H18ClN3O3S2 — CID 55510722

IUPAC(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc2cccnc12)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C20H18ClN3O3S2/c21-17-7-9-19(28-17)29(26,27)24-13-11-23(12-14-24)18(25)8-6-16-4-1-3-15-5-2-10-22-20(15)16/h1-10H,11-14H2/b8-6+
InChIKeyQAMGNCQXQNCQDH-SOFGYWHQSA-N
MW447.97 g/mol
LogP3.50
Rot. Bonds4

About (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one

(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one (PubChem CID 55510722) has the molecular formula C20H18ClN3O3S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
PubChem CID55510722
Molecular FormulaC20H18ClN3O3S2
Molecular Weight447.97 g/mol
Exact Mass447.05
IUPAC Name(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc2cccnc12)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C20H18ClN3O3S2/c21-17-7-9-19(28-17)29(26,27)24-13-11-23(12-14-24)18(25)8-6-16-4-1-3-15-5-2-10-22-20(15)16/h1-10H,11-14H2/b8-6+
InChIKeyQAMGNCQXQNCQDH-SOFGYWHQSA-N
XLogP3.50
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-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

Related Compounds

1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
CID 55510581
8-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]sulfonylquinoline
CID 19684943
(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 8700205
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
CID 55510949
(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-quinolin-8-ylprop-2-en-1-one
CID 47019082
(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 6215258
(2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile
CID 95140332
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 7944521
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
(E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 24608160
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 74511377
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608208

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one (CID 55510722) is (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one is O=C(/C=C/c1cccc2cccnc12)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one?
The InChIKey is QAMGNCQXQNCQDH-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H18ClN3O3S2/c21-17-7-9-19(28-17)29(26,27)24-13-11-23(12-14-24)18(25)8-6-16-4-1-3-15-5-2-10-22-20(15)16/h1-10H,11-14H2/b8-6+.
What are the key properties of (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one?
(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one has a molecular weight of 447.97 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one is sourced from PubChem (CID 55510722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).