1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone

C17H20N2O2S — CID 124615927

IUPAC1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CCC[C@H]1C[C@@H](O)c1cccs1
InChIInChI=1S/C17H20N2O2S/c20-15(16-4-2-10-22-16)12-14-3-1-9-19(14)17(21)11-13-5-7-18-8-6-13/h2,4-8,10,14-15,20H,1,3,9,11-12H2/t14-,15+/m0/s1
InChIKeyZMOTYACSEOEYRO-LSDHHAIUSA-N
MW316.43 g/mol
LogP2.80
Rot. Bonds5

About 1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone

1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 124615927) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
PubChem CID124615927
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CCC[C@H]1C[C@@H](O)c1cccs1
InChIInChI=1S/C17H20N2O2S/c20-15(16-4-2-10-22-16)12-14-3-1-9-19(14)17(21)11-13-5-7-18-8-6-13/h2,4-8,10,14-15,20H,1,3,9,11-12H2/t14-,15+/m0/s1
InChIKeyZMOTYACSEOEYRO-LSDHHAIUSA-N
XLogP2.80
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 111858547
1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one
CID 122137801
tert-butyl 2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carboxylate
CID 115755561
3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018652
1-[2-[(2R)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpyridin-2-one
CID 124627796
2-[1-(2-pyridin-4-ylacetyl)piperidin-2-yl]acetic acid
CID 54899853
4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122022288
(2R)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-(4-methyl-3-oxopyrazin-2-yl)pyrrolidine-1-carboxamide
CID 124617012
2-(1-benzylpyrrolidin-2-yl)-1-thiophen-2-ylethanol
CID 111858444
(2R)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-(1-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxamide
CID 125140445
2-ethyl-5-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]furan-3-carboxylic acid
CID 120822175
2-(2-hydroxy-2-thiophen-2-ylethyl)-N-(1-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxamide
CID 122139751

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone (CID 124615927) is 1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone is O=C(Cc1ccncc1)N1CCC[C@H]1C[C@@H](O)c1cccs1.
What is the InChIKey of 1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is ZMOTYACSEOEYRO-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H20N2O2S/c20-15(16-4-2-10-22-16)12-14-3-1-9-19(14)17(21)11-13-5-7-18-8-6-13/h2,4-8,10,14-15,20H,1,3,9,11-12H2/t14-,15+/m0/s1.
What are the key properties of 1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 316.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 124615927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).