(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'}

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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).