2-(6-methyl-1-benzofuran-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone

C19H20N2O4S2 — CID 2547744

IUPAC2-(6-methyl-1-benzofuran-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESCc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)coc2c1
InChIInChI=1S/C19H20N2O4S2/c1-14-4-5-16-15(13-25-17(16)11-14)12-18(22)20-6-8-21(9-7-20)27(23,24)19-3-2-10-26-19/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyQDPNVVQFRDSSMT-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.88
Rot. Bonds4

About 2-(6-methyl-1-benzofuran-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone

2-(6-methyl-1-benzofuran-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 2547744) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-(6-methyl-1-benzofuran-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(6-methyl-1-benzofuran-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID2547744
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name2-(6-methyl-1-benzofuran-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESCc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)coc2c1
InChIInChI=1S/C19H20N2O4S2/c1-14-4-5-16-15(13-25-17(16)11-14)12-18(22)20-6-8-21(9-7-20)27(23,24)19-3-2-10-26-19/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyQDPNVVQFRDSSMT-UHFFFAOYSA-N
XLogP2.88
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1-benzofuran-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(6-methyl-1-benzofuran-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 2547744) is 2-(6-methyl-1-benzofuran-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(6-methyl-1-benzofuran-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(6-methyl-1-benzofuran-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)coc2c1.
What is the InChIKey of 2-(6-methyl-1-benzofuran-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is QDPNVVQFRDSSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-14-4-5-16-15(13-25-17(16)11-14)12-18(22)20-6-8-21(9-7-20)27(23,24)19-3-2-10-26-19/h2-5,10-11,13H,6-9,12H2,1H3.
What are the key properties of 2-(6-methyl-1-benzofuran-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
2-(6-methyl-1-benzofuran-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 404.51 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1-benzofuran-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2547744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).