1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C20H21FN2O3S — CID 2908548

IUPAC1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccc1F
InChIInChI=1S/C20H21FN2O3S/c1-22(2)10-6-11-23-17(13-7-3-4-8-14(13)21)16(19(25)20(23)26)18(24)15-9-5-12-27-15/h3-5,7-9,12,17,25H,6,10-11H2,1-2H3
InChIKeyCOWMJEWMZQJMMP-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.42
Rot. Bonds7

About 1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 2908548) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID2908548
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccc1F
InChIInChI=1S/C20H21FN2O3S/c1-22(2)10-6-11-23-17(13-7-3-4-8-14(13)21)16(19(25)20(23)26)18(24)15-9-5-12-27-15/h3-5,7-9,12,17,25H,6,10-11H2,1-2H3
InChIKeyCOWMJEWMZQJMMP-UHFFFAOYSA-N
XLogP3.42
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 2908548) is 1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccc1F.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is COWMJEWMZQJMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-22(2)10-6-11-23-17(13-7-3-4-8-14(13)21)16(19(25)20(23)26)18(24)15-9-5-12-27-15/h3-5,7-9,12,17,25H,6,10-11H2,1-2H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 388.46 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2908548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).