(E)-3-(2-methoxy-5-methylphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one

C20H25N2O2S+ — CID 9472244

IUPAC(E)-3-(2-methoxy-5-methylphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C)cc1/C=C/C(=O)N1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C20H24N2O2S/c1-16-5-7-19(24-2)17(14-16)6-8-20(23)22-11-9-21(10-12-22)15-18-4-3-13-25-18/h3-8,13-14H,9-12,15H2,1-2H3/p+1/b8-6+
InChIKeyCNPKLRVWFPLQAU-SOFGYWHQSA-O
MW357.50 g/mol
LogP2.01
Rot. Bonds5

About (E)-3-(2-methoxy-5-methylphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one

(E)-3-(2-methoxy-5-methylphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one (PubChem CID 9472244) has the molecular formula C20H25N2O2S+ and a molecular weight of 357.50 g/mol. Its IUPAC name is (E)-3-(2-methoxy-5-methylphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methoxy-5-methylphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
PubChem CID9472244
Molecular FormulaC20H25N2O2S+
Molecular Weight357.50 g/mol
Exact Mass357.16
IUPAC Name(E)-3-(2-methoxy-5-methylphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C)cc1/C=C/C(=O)N1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C20H24N2O2S/c1-16-5-7-19(24-2)17(14-16)6-8-20(23)22-11-9-21(10-12-22)15-18-4-3-13-25-18/h3-8,13-14H,9-12,15H2,1-2H3/p+1/b8-6+
InChIKeyCNPKLRVWFPLQAU-SOFGYWHQSA-O
XLogP2.01
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-methoxy-5-methylphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-methoxy-5-methylphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one (CID 9472244) is (E)-3-(2-methoxy-5-methylphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methoxy-5-methylphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methoxy-5-methylphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one is COc1ccc(C)cc1/C=C/C(=O)N1CC[NH+](Cc2cccs2)CC1.
What is the InChIKey of (E)-3-(2-methoxy-5-methylphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The InChIKey is CNPKLRVWFPLQAU-SOFGYWHQSA-O. The full InChI is InChI=1S/C20H24N2O2S/c1-16-5-7-19(24-2)17(14-16)6-8-20(23)22-11-9-21(10-12-22)15-18-4-3-13-25-18/h3-8,13-14H,9-12,15H2,1-2H3/p+1/b8-6+.
What are the key properties of (E)-3-(2-methoxy-5-methylphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
(E)-3-(2-methoxy-5-methylphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one has a molecular weight of 357.50 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxy-5-methylphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9472244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).