[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium

C16H20ClN2O2S+ — CID 9293440

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
SMILESCC(=O)c1c(C)[nH]c(C(=O)C[NH+](C)Cc2ccc(Cl)s2)c1C
InChIInChI=1S/C16H19ClN2O2S/c1-9-15(11(3)20)10(2)18-16(9)13(21)8-19(4)7-12-5-6-14(17)22-12/h5-6,18H,7-8H2,1-4H3/p+1
InChIKeyXQWGWFOLKQJUDX-UHFFFAOYSA-O
MW339.87 g/mol
LogP2.45
Rot. Bonds6

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium (PubChem CID 9293440) has the molecular formula C16H20ClN2O2S+ and a molecular weight of 339.87 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
PubChem CID9293440
Molecular FormulaC16H20ClN2O2S+
Molecular Weight339.87 g/mol
Exact Mass339.09
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
SMILESCC(=O)c1c(C)[nH]c(C(=O)C[NH+](C)Cc2ccc(Cl)s2)c1C
InChIInChI=1S/C16H19ClN2O2S/c1-9-15(11(3)20)10(2)18-16(9)13(21)8-19(4)7-12-5-6-14(17)22-12/h5-6,18H,7-8H2,1-4H3/p+1
InChIKeyXQWGWFOLKQJUDX-UHFFFAOYSA-O
XLogP2.45
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium with MolForge

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Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone
CID 9261818
4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
CID 31282206
(2,3-dichlorophenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 9039401
(5-chlorothiophen-2-yl)methyl-[2-(2,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9294261
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827181
[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054242
[2-(1-adamantylmethylamino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 9293505
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4239577
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2663016
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium
CID 2108111
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenoxy)ethanone
CID 9415675
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9253614

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium (CID 9293440) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium is CC(=O)c1c(C)[nH]c(C(=O)C[NH+](C)Cc2ccc(Cl)s2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium?
The InChIKey is XQWGWFOLKQJUDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19ClN2O2S/c1-9-15(11(3)20)10(2)18-16(9)13(21)8-19(4)7-12-5-6-14(17)22-12/h5-6,18H,7-8H2,1-4H3/p+1.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium has a molecular weight of 339.87 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium is sourced from PubChem (CID 9293440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).