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

C20H21FN2O3S — CID 2907786

IUPAC1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O3S/c1-22(2)10-4-11-23-17(13-6-8-14(21)9-7-13)16(19(25)20(23)26)18(24)15-5-3-12-27-15/h3,5-9,12,17,25H,4,10-11H2,1-2H3
InChIKeyBSUJDTISSWRXHX-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.42
Rot. Bonds7

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

1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 2907786) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID2907786
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O3S/c1-22(2)10-4-11-23-17(13-6-8-14(21)9-7-13)16(19(25)20(23)26)18(24)15-5-3-12-27-15/h3,5-9,12,17,25H,4,10-11H2,1-2H3
InChIKeyBSUJDTISSWRXHX-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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Related Compounds

CID 647511
CID 647511
CID 2909953
CID 2909953
CID 2910300
CID 2910300
CID 16188890
CID 16188890
CID 24791102
CID 24791102
CID 3224911
CID 3224911
CID 16190860
CID 16190860
CID 2908455
CID 2908455
CID 16189923
CID 16189923
CID 646382
CID 646382
CID 2908803
CID 2908803
CID 3147557
CID 3147557

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 2907786) is 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(F)cc1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is BSUJDTISSWRXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-22(2)10-4-11-23-17(13-6-8-14(21)9-7-13)16(19(25)20(23)26)18(24)15-5-3-12-27-15/h3,5-9,12,17,25H,4,10-11H2,1-2H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
1-[3-(dimethylamino)propyl]-2-(4-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-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2907786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).