(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one

C12H16N2O3S2 — CID 47123000

IUPAC(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESCS(=O)(=O)N1CCN(C(=O)/C=C/c2ccsc2)CC1
InChIInChI=1S/C12H16N2O3S2/c1-19(16,17)14-7-5-13(6-8-14)12(15)3-2-11-4-9-18-10-11/h2-4,9-10H,5-8H2,1H3/b3-2+
InChIKeyMHWMMEXNXSPVDT-NSCUHMNNSA-N
MW300.40 g/mol
LogP0.87
Rot. Bonds3

About (E)-1-(4-methylsulfonylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one

(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 47123000) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (E)-1-(4-methylsulfonylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one
PubChem CID47123000
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESCS(=O)(=O)N1CCN(C(=O)/C=C/c2ccsc2)CC1
InChIInChI=1S/C12H16N2O3S2/c1-19(16,17)14-7-5-13(6-8-14)12(15)3-2-11-4-9-18-10-11/h2-4,9-10H,5-8H2,1H3/b3-2+
InChIKeyMHWMMEXNXSPVDT-NSCUHMNNSA-N
XLogP0.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.87
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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Related Compounds

3,3,3-trifluoro-1-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one
CID 53552169
3,3,3-Trifluoro-1-[4-(3-thiophen-3-ylprop-2-enoyl)piperazin-1-yl]propan-1-one
CID 72150882
3,3,3-trifluoro-1-[4-[(Z)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one
CID 97462394
(E)-1-(4-(methylsulfonyl)piperazin-1-yl)-3-(thiophen-2-yl)prop-2-en-1-one
CID 40057252
(E)-1-(4-(cyclopropylsulfonyl)piperazin-1-yl)-3-(thiophen-2-yl)prop-2-en-1-one
CID 49677263
1-Piperazin-1-yl-3-thiophen-3-ylprop-2-en-1-one
CID 53912339
(E)-1-piperazin-1-yl-3-thiophen-3-ylprop-2-en-1-one
CID 70591555
1-(2-Propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one
CID 3722655
1-(2-Methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one
CID 4987160
(E)-1-(2-propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one
CID 5904593
(E)-1-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one
CID 6241766
(E)-3-(5-methylthiophen-2-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9428267

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylsulfonylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylsulfonylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one (CID 47123000) is (E)-1-(4-methylsulfonylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylsulfonylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylsulfonylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one is CS(=O)(=O)N1CCN(C(=O)/C=C/c2ccsc2)CC1.
What is the InChIKey of (E)-1-(4-methylsulfonylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is MHWMMEXNXSPVDT-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-19(16,17)14-7-5-13(6-8-14)12(15)3-2-11-4-9-18-10-11/h2-4,9-10H,5-8H2,1H3/b3-2+.
What are the key properties of (E)-1-(4-methylsulfonylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one?
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 300.40 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylsulfonylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 47123000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).