(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one

C18H20ClN2OS+ — CID 9180615

IUPAC(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C18H19ClN2OS/c19-17-3-1-2-15(12-17)4-5-18(22)21-9-7-20(8-10-21)13-16-6-11-23-14-16/h1-6,11-12,14H,7-10,13H2/p+1/b5-4+
InChIKeyRYASTVBAPAZUGI-SNAWJCMRSA-O
MW347.89 g/mol
LogP2.34
Rot. Bonds4

About (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one

(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one (PubChem CID 9180615) has the molecular formula C18H20ClN2OS+ and a molecular weight of 347.89 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
PubChem CID9180615
Molecular FormulaC18H20ClN2OS+
Molecular Weight347.89 g/mol
Exact Mass347.10
IUPAC Name(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C18H19ClN2OS/c19-17-3-1-2-15(12-17)4-5-18(22)21-9-7-20(8-10-21)13-16-6-11-23-14-16/h1-6,11-12,14H,7-10,13H2/p+1/b5-4+
InChIKeyRYASTVBAPAZUGI-SNAWJCMRSA-O
XLogP2.34
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methylphenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9181591
(E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226079
(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9180616
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9180519
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9180661
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9181743
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9181253
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9181828
(E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9181094
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 4220867

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one (CID 9180615) is (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1)N1CC[NH+](Cc2ccsc2)CC1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The InChIKey is RYASTVBAPAZUGI-SNAWJCMRSA-O. The full InChI is InChI=1S/C18H19ClN2OS/c19-17-3-1-2-15(12-17)4-5-18(22)21-9-7-20(8-10-21)13-16-6-11-23-14-16/h1-6,11-12,14H,7-10,13H2/p+1/b5-4+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one has a molecular weight of 347.89 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9180615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).