4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-thiophen-2-ylpiperazin-2-one

C19H23N3O3S — CID 86795610

IUPAC4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-thiophen-2-ylpiperazin-2-one
SMILESCCc1c(C(=O)CN2CCN(c3cccs3)C(=O)C2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C19H23N3O3S/c1-4-14-18(13(3)23)12(2)20-19(14)15(24)10-21-7-8-22(16(25)11-21)17-6-5-9-26-17/h5-6,9,20H,4,7-8,10-11H2,1-3H3
InChIKeyRERJGFRZFWFCFI-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.68
Rot. Bonds6

About 4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-thiophen-2-ylpiperazin-2-one

4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-thiophen-2-ylpiperazin-2-one (PubChem CID 86795610) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-thiophen-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-thiophen-2-ylpiperazin-2-one
PubChem CID86795610
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-thiophen-2-ylpiperazin-2-one
SMILESCCc1c(C(=O)CN2CCN(c3cccs3)C(=O)C2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C19H23N3O3S/c1-4-14-18(13(3)23)12(2)20-19(14)15(24)10-21-7-8-22(16(25)11-21)17-6-5-9-26-17/h5-6,9,20H,4,7-8,10-11H2,1-3H3
InChIKeyRERJGFRZFWFCFI-UHFFFAOYSA-N
XLogP2.68
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-thiophen-2-ylpiperazin-2-one?
The IUPAC name of 4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-thiophen-2-ylpiperazin-2-one (CID 86795610) is 4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-thiophen-2-ylpiperazin-2-one.
What is the SMILES notation for 4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-thiophen-2-ylpiperazin-2-one?
The canonical SMILES for 4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-thiophen-2-ylpiperazin-2-one is CCc1c(C(=O)CN2CCN(c3cccs3)C(=O)C2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-thiophen-2-ylpiperazin-2-one?
The InChIKey is RERJGFRZFWFCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-4-14-18(13(3)23)12(2)20-19(14)15(24)10-21-7-8-22(16(25)11-21)17-6-5-9-26-17/h5-6,9,20H,4,7-8,10-11H2,1-3H3.
What are the key properties of 4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-thiophen-2-ylpiperazin-2-one?
4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-thiophen-2-ylpiperazin-2-one has a molecular weight of 373.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-thiophen-2-ylpiperazin-2-one is sourced from PubChem (CID 86795610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).