1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one

C19H23NO2S — CID 72912349

IUPAC1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1CCC(Cc2ccc(CO)cc2)C1
InChIInChI=1S/C19H23NO2S/c21-13-16-3-1-15(2-4-16)11-18-7-9-20(12-18)19(22)6-5-17-8-10-23-14-17/h1-4,8,10,14,18,21H,5-7,9,11-13H2
InChIKeyPLKDECXVLKWAEE-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.26
Rot. Bonds6

About 1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one

1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 72912349) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID72912349
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1CCC(Cc2ccc(CO)cc2)C1
InChIInChI=1S/C19H23NO2S/c21-13-16-3-1-15(2-4-16)11-18-7-9-20(12-18)19(22)6-5-17-8-10-23-14-17/h1-4,8,10,14,18,21H,5-7,9,11-13H2
InChIKeyPLKDECXVLKWAEE-UHFFFAOYSA-N
XLogP3.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 72912349) is 1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is O=C(CCc1ccsc1)N1CCC(Cc2ccc(CO)cc2)C1.
What is the InChIKey of 1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is PLKDECXVLKWAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c21-13-16-3-1-15(2-4-16)11-18-7-9-20(12-18)19(22)6-5-17-8-10-23-14-17/h1-4,8,10,14,18,21H,5-7,9,11-13H2.
What are the key properties of 1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 329.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 72912349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).