(E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one

C20H22N2O3S2 — CID 9428267

IUPAC(E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)s1
InChIInChI=1S/C20H22N2O3S2/c1-17-7-8-19(26-17)9-10-20(23)21-12-14-22(15-13-21)27(24,25)16-11-18-5-3-2-4-6-18/h2-11,16H,12-15H2,1H3/b10-9+,16-11+
InChIKeyNCPDDJCLWMAESV-AKYRVGECSA-N
MW402.54 g/mol
LogP3.21
Rot. Bonds5

About (E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 9428267) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID9428267
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name(E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)s1
InChIInChI=1S/C20H22N2O3S2/c1-17-7-8-19(26-17)9-10-20(23)21-12-14-22(15-13-21)27(24,25)16-11-18-5-3-2-4-6-18/h2-11,16H,12-15H2,1H3/b10-9+,16-11+
InChIKeyNCPDDJCLWMAESV-AKYRVGECSA-N
XLogP3.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

XR-5118
CID 9932718
1-Cinnamyl-4-(thiophen-2-ylsulfonyl)piperazine hydrochloride
CID 6603683
2-Phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2713014
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzamide
CID 25163198
2-(4-Methylphenyl)sulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4787369
(E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 8924480
1-(Benzylsulfonyl)-4-(2-thienylcarbonyl)piperazine
CID 1151563
N-ethyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzamide
CID 9467000
(4-Methyl-5-phenylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 1245585
3-Phenyl-1-[4-(2-thienylsulfonyl)piperazinyl]propan-1-one
CID 2971199
(Z)-3-((Z)-Benzylidene)-6-((5-((2-(dimethylamino)ethyl)thio)thiophen-2-yl)methylene)piperazine-2,5-dione hydrochloride
CID 9932717
(3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione
CID 44321072

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 9428267) is (E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)s1.
What is the InChIKey of (E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is NCPDDJCLWMAESV-AKYRVGECSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-17-7-8-19(26-17)9-10-20(23)21-12-14-22(15-13-21)27(24,25)16-11-18-5-3-2-4-6-18/h2-11,16H,12-15H2,1H3/b10-9+,16-11+.
What are the key properties of (E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 402.54 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9428267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).