1-[4-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]ethanone

C18H23NO2S — CID 46998144

IUPAC1-[4-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN(Cc2ccccc2)CC(C)CO)cs1
InChIInChI=1S/C18H23NO2S/c1-14(12-20)9-19(10-16-6-4-3-5-7-16)11-17-8-18(15(2)21)22-13-17/h3-8,13-14,20H,9-12H2,1-2H3
InChIKeyWABAFXUBOSTCRM-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.58
Rot. Bonds8

About 1-[4-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]ethanone

1-[4-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]ethanone (PubChem CID 46998144) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 1-[4-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]ethanone
PubChem CID46998144
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name1-[4-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN(Cc2ccccc2)CC(C)CO)cs1
InChIInChI=1S/C18H23NO2S/c1-14(12-20)9-19(10-16-6-4-3-5-7-16)11-17-8-18(15(2)21)22-13-17/h3-8,13-14,20H,9-12H2,1-2H3
InChIKeyWABAFXUBOSTCRM-UHFFFAOYSA-N
XLogP3.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]ethanone (CID 46998144) is 1-[4-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN(Cc2ccccc2)CC(C)CO)cs1.
What is the InChIKey of 1-[4-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]ethanone?
The InChIKey is WABAFXUBOSTCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-14(12-20)9-19(10-16-6-4-3-5-7-16)11-17-8-18(15(2)21)22-13-17/h3-8,13-14,20H,9-12H2,1-2H3.
What are the key properties of 1-[4-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]ethanone?
1-[4-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]ethanone has a molecular weight of 317.45 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[benzyl-(3-hydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 46998144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).