3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one

C11H13NO4S — CID 171139940

IUPAC3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cc(CO)cs1)N1CC(O)CO1
InChIInChI=1S/C11H13NO4S/c13-5-8-3-10(17-7-8)1-2-11(15)12-4-9(14)6-16-12/h1-3,7,9,13-14H,4-6H2
InChIKeyKVUVGYCEUARLFI-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.39
Rot. Bonds3

About 3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one

3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one (PubChem CID 171139940) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one
PubChem CID171139940
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cc(CO)cs1)N1CC(O)CO1
InChIInChI=1S/C11H13NO4S/c13-5-8-3-10(17-7-8)1-2-11(15)12-4-9(14)6-16-12/h1-3,7,9,13-14H,4-6H2
InChIKeyKVUVGYCEUARLFI-UHFFFAOYSA-N
XLogP0.39
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139357
1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139730
1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139510
1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139322
9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 171139978
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139695
3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 171139543
(2-benzyl-1,3-thiazol-4-yl)-[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]methanone
CID 96571878
(3-chlorothiophen-2-yl)-[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]methanone
CID 130522657
(4-hydroxy-1,2-oxazolidin-2-yl)-(3-methyl-1,2-oxazol-5-yl)methanone
CID 130522384
3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(methylsulfamoyl)ethyl]prop-2-enamide
CID 171139464
3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid
CID 67030188

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one?
The IUPAC name of 3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one (CID 171139940) is 3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one is O=C(C=Cc1cc(CO)cs1)N1CC(O)CO1.
What is the InChIKey of 3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one?
The InChIKey is KVUVGYCEUARLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-5-8-3-10(17-7-8)1-2-11(15)12-4-9(14)6-16-12/h1-3,7,9,13-14H,4-6H2.
What are the key properties of 3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one?
3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one has a molecular weight of 255.29 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 171139940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).