4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one

C19H27NO4S — CID 108624554

IUPAC4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1cccs1
InChIInChI=1S/C19H27NO4S/c1-12(2)11-14(21)16-17(15-7-5-10-25-15)20(19(23)18(16)22)8-6-9-24-13(3)4/h5,7,10,12-13,17,22H,6,8-9,11H2,1-4H3
InChIKeyCJDCKXBXYQLRKS-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.87
Rot. Bonds9

About 4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one

4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108624554) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108624554
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Name4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1cccs1
InChIInChI=1S/C19H27NO4S/c1-12(2)11-14(21)16-17(15-7-5-10-25-15)20(19(23)18(16)22)8-6-9-24-13(3)4/h5,7,10,12-13,17,22H,6,8-9,11H2,1-4H3
InChIKeyCJDCKXBXYQLRKS-UHFFFAOYSA-N
XLogP3.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.87
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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Related Compounds

4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 6488567
2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108603176
4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622009
4-hydroxy-3-(3-methylbutanoyl)-1-(2-propan-2-yloxyethyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625161
4-hydroxy-2-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108610852
4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 5306831
1-[3-(dimethylamino)propyl]-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624096
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624538
1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624229
1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108663041
1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622256
2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
CID 108722128

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108624554) is 4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1cccs1.
What is the InChIKey of 4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is CJDCKXBXYQLRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-12(2)11-14(21)16-17(15-7-5-10-25-15)20(19(23)18(16)22)8-6-9-24-13(3)4/h5,7,10,12-13,17,22H,6,8-9,11H2,1-4H3.
What are the key properties of 4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 365.50 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108624554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).