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

C20H21BrN2O3S — CID 2910409

IUPAC2-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O3S/c1-22(2)9-5-10-23-17(13-6-3-7-14(21)12-13)16(19(25)20(23)26)18(24)15-8-4-11-27-15/h3-4,6-8,11-12,17,25H,5,9-10H2,1-2H3
InChIKeyHUWYDDITAHFTQR-UHFFFAOYSA-N
MW449.37 g/mol
LogP4.04
Rot. Bonds7

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

2-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 2910409) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID2910409
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name2-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O3S/c1-22(2)9-5-10-23-17(13-6-3-7-14(21)12-13)16(19(25)20(23)26)18(24)15-8-4-11-27-15/h3-4,6-8,11-12,17,25H,5,9-10H2,1-2H3
InChIKeyHUWYDDITAHFTQR-UHFFFAOYSA-N
XLogP4.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Hydroxy-5-phenyl-4-(thiophene-2-carbonyl)-1,5-dihydro-pyrrol-2-one
CID 647511
5-(3-bromophenyl)-3-hydroxy-1-(2-morpholin-4-ylethyl)-4-(thien-2-ylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2908193
4-Acetyl-1-benzyl-3-hydroxy-5-thiophen-2-yl-1,5-dihydro-pyrrol-2-one
CID 646382
3-Hydroxy-1-(2-methoxyethyl)-5-phenyl-4-(2-thienylcarbonyl)-3-pyrrolin-2-one
CID 3147557
Cambridge id 6641206
CID 2907786
1-(2-(dimethylamino)ethyl)-5-(2-fluorophenyl)-3-hydroxy-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 2910181
5-(2-fluorophenyl)-3-hydroxy-1-(2-methoxyethyl)-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2918415
1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3-hydroxy-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2926414
3-hydroxy-5-(4-methylphenyl)-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 3155881
5-(4-bromophenyl)-3-hydroxy-1-(2-phenylethyl)-4-(thiophen-2-ylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 4010459
1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-methylphenyl)-4-(thiophen-2-ylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2912923
3-hydroxy-5-phenyl-1-(2-phenylethyl)-4-(thiophen-2-ylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 4024847

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 2910409) is 2-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is HUWYDDITAHFTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-22(2)9-5-10-23-17(13-6-3-7-14(21)12-13)16(19(25)20(23)26)18(24)15-8-4-11-27-15/h3-4,6-8,11-12,17,25H,5,9-10H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 449.37 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2910409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).