3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

C15H19NO4S — CID 4245004

IUPAC3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1cccs1
InChIInChI=1S/C15H19NO4S/c1-3-20-8-5-7-16-13(11-6-4-9-21-11)12(10(2)17)14(18)15(16)19/h4,6,9,13,18H,3,5,7-8H2,1-2H3
InChIKeyQQBHUTOWKTYCKI-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.46
Rot. Bonds7

About 3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 4245004) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID4245004
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1cccs1
InChIInChI=1S/C15H19NO4S/c1-3-20-8-5-7-16-13(11-6-4-9-21-11)12(10(2)17)14(18)15(16)19/h4,6,9,13,18H,3,5,7-8H2,1-2H3
InChIKeyQQBHUTOWKTYCKI-UHFFFAOYSA-N
XLogP2.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (CID 4245004) is 3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1cccs1.
What is the InChIKey of 3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is QQBHUTOWKTYCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-3-20-8-5-7-16-13(11-6-4-9-21-11)12(10(2)17)14(18)15(16)19/h4,6,9,13,18H,3,5,7-8H2,1-2H3.
What are the key properties of 3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 309.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 4245004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).