3-thiophen-2-yl-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)propan-1-one

C13H19NO2S — CID 110740835

IUPAC3-thiophen-2-yl-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)propan-1-one
SMILESCC1OCC(C)(C)N1C(=O)CCc1cccs1
InChIInChI=1S/C13H19NO2S/c1-10-14(13(2,3)9-16-10)12(15)7-6-11-5-4-8-17-11/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyDCHXHBGIIMJGFV-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.66
Rot. Bonds3

About 3-thiophen-2-yl-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)propan-1-one

3-thiophen-2-yl-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)propan-1-one (PubChem CID 110740835) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-thiophen-2-yl-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)propan-1-one.

Molecular Properties

Compound Name3-thiophen-2-yl-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)propan-1-one
PubChem CID110740835
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-thiophen-2-yl-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)propan-1-one
SMILESCC1OCC(C)(C)N1C(=O)CCc1cccs1
InChIInChI=1S/C13H19NO2S/c1-10-14(13(2,3)9-16-10)12(15)7-6-11-5-4-8-17-11/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyDCHXHBGIIMJGFV-UHFFFAOYSA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-dimethylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 115273147
6,6-dimethyl-1-(3-thiophen-2-ylpropanoyl)piperidin-3-one
CID 115276306
1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005
1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 110868759
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124689352
1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95355874
1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-thiophen-2-ylpropan-1-one
CID 42890649
2-ethyl-1-(3-thiophen-2-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 83075965
1-(4-amino-3-methyloxolan-3-yl)-3-thiophen-2-ylpropan-1-one
CID 116563126
1-(3-methylpiperidin-3-yl)-3-thiophen-2-ylpropan-1-one
CID 116569436
1-(5,5-dimethyl-2-phenylmorpholin-4-yl)-2-thiophen-2-ylethanone
CID 110327319

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)propan-1-one?
The IUPAC name of 3-thiophen-2-yl-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)propan-1-one (CID 110740835) is 3-thiophen-2-yl-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)propan-1-one.
What is the SMILES notation for 3-thiophen-2-yl-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)propan-1-one?
The canonical SMILES for 3-thiophen-2-yl-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)propan-1-one is CC1OCC(C)(C)N1C(=O)CCc1cccs1.
What is the InChIKey of 3-thiophen-2-yl-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)propan-1-one?
The InChIKey is DCHXHBGIIMJGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10-14(13(2,3)9-16-10)12(15)7-6-11-5-4-8-17-11/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 3-thiophen-2-yl-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)propan-1-one?
3-thiophen-2-yl-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)propan-1-one has a molecular weight of 253.37 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)propan-1-one is sourced from PubChem (CID 110740835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).