2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone

C20H23NO3S — CID 72896877

IUPAC2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)c1cc(CC(=O)N2CCC(Cc3ccc(CO)cc3)C2)cs1
InChIInChI=1S/C20H23NO3S/c1-14(23)19-9-18(13-25-19)10-20(24)21-7-6-17(11-21)8-15-2-4-16(12-22)5-3-15/h2-5,9,13,17,22H,6-8,10-12H2,1H3
InChIKeyZRHNNAUQRJPYDW-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.08
Rot. Bonds6

About 2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone

2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 72896877) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID72896877
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)c1cc(CC(=O)N2CCC(Cc3ccc(CO)cc3)C2)cs1
InChIInChI=1S/C20H23NO3S/c1-14(23)19-9-18(13-25-19)10-20(24)21-7-6-17(11-21)8-15-2-4-16(12-22)5-3-15/h2-5,9,13,17,22H,6-8,10-12H2,1H3
InChIKeyZRHNNAUQRJPYDW-UHFFFAOYSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

[(3R)-1-[2-(5-acetylthiophen-3-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 125174451
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72891430
4-[2-oxo-2-[3-(sulfamoylmethyl)pyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid
CID 167933649
1-[1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl]-2-phenylethanone
CID 70780899
3-[1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl]-N-cyclopropylpropanamide
CID 45186054
2-(5-acetylthiophen-3-yl)-1-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]ethanone
CID 74243874
2-(5-acetylthiophen-3-yl)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 70744213
2-(5-acetylthiophen-3-yl)-1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 70766776
2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97132995
N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 97142329
2-(5-acetylthiophen-3-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 74247158
cyclobutyl-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97133116

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone (CID 72896877) is 2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone is CC(=O)c1cc(CC(=O)N2CCC(Cc3ccc(CO)cc3)C2)cs1.
What is the InChIKey of 2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is ZRHNNAUQRJPYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-14(23)19-9-18(13-25-19)10-20(24)21-7-6-17(11-21)8-15-2-4-16(12-22)5-3-15/h2-5,9,13,17,22H,6-8,10-12H2,1H3.
What are the key properties of 2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 357.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetylthiophen-3-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 72896877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).