3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]thiochromen-4-one

C22H23N2OS+ — CID 7552640

IUPAC3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]thiochromen-4-one
SMILESO=c1c(N2CC[NH+](C/C=C/c3ccccc3)CC2)csc2ccccc12
InChIInChI=1S/C22H22N2OS/c25-22-19-10-4-5-11-21(19)26-17-20(22)24-15-13-23(14-16-24)12-6-9-18-7-2-1-3-8-18/h1-11,17H,12-16H2/p+1/b9-6+
InChIKeyZOKGRJDIYQSZIT-RMKNXTFCSA-O
MW363.51 g/mol
LogP2.68
Rot. Bonds4

About 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]thiochromen-4-one

3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]thiochromen-4-one (PubChem CID 7552640) has the molecular formula C22H23N2OS+ and a molecular weight of 363.51 g/mol. Its IUPAC name is 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]thiochromen-4-one.

Molecular Properties

Compound Name3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]thiochromen-4-one
PubChem CID7552640
Molecular FormulaC22H23N2OS+
Molecular Weight363.51 g/mol
Exact Mass363.15
IUPAC Name3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]thiochromen-4-one
SMILESO=c1c(N2CC[NH+](C/C=C/c3ccccc3)CC2)csc2ccccc12
InChIInChI=1S/C22H22N2OS/c25-22-19-10-4-5-11-21(19)26-17-20(22)24-15-13-23(14-16-24)12-6-9-18-7-2-1-3-8-18/h1-11,17H,12-16H2/p+1/b9-6+
InChIKeyZOKGRJDIYQSZIT-RMKNXTFCSA-O
XLogP2.68
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 6938282
6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thiochromen-4-one
CID 7552686
3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one
CID 7552734
2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 6238087
1-(2,5-dichlorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 6200212
(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride
CID 18531800
2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135796998
1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium
CID 9310868
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8803553
N-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide
CID 7122454
1-(4-methoxyphenyl)sulfonyl-4-(3-phenylprop-2-enyl)piperazin-4-ium
CID 4751871
(1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 7122354

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]thiochromen-4-one?
The IUPAC name of 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]thiochromen-4-one (CID 7552640) is 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]thiochromen-4-one.
What is the SMILES notation for 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]thiochromen-4-one?
The canonical SMILES for 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]thiochromen-4-one is O=c1c(N2CC[NH+](C/C=C/c3ccccc3)CC2)csc2ccccc12.
What is the InChIKey of 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]thiochromen-4-one?
The InChIKey is ZOKGRJDIYQSZIT-RMKNXTFCSA-O. The full InChI is InChI=1S/C22H22N2OS/c25-22-19-10-4-5-11-21(19)26-17-20(22)24-15-13-23(14-16-24)12-6-9-18-7-2-1-3-8-18/h1-11,17H,12-16H2/p+1/b9-6+.
What are the key properties of 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]thiochromen-4-one?
3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]thiochromen-4-one has a molecular weight of 363.51 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]thiochromen-4-one is sourced from PubChem (CID 7552640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).