1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one

C17H14BrNO3S — CID 108671680

IUPAC1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2cccc(Br)c2)C1c1cccs1
InChIInChI=1S/C17H14BrNO3S/c1-2-12(20)14-15(13-7-4-8-23-13)19(17(22)16(14)21)11-6-3-5-10(18)9-11/h3-9,15,21H,2H2,1H3
InChIKeyZKQLBEWCXLJCOI-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.39
Rot. Bonds4

About 1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one

1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108671680) has the molecular formula C17H14BrNO3S and a molecular weight of 392.27 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108671680
Molecular FormulaC17H14BrNO3S
Molecular Weight392.27 g/mol
Exact Mass390.99
IUPAC Name1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2cccc(Br)c2)C1c1cccs1
InChIInChI=1S/C17H14BrNO3S/c1-2-12(20)14-15(13-7-4-8-23-13)19(17(22)16(14)21)11-6-3-5-10(18)9-11/h3-9,15,21H,2H2,1H3
InChIKeyZKQLBEWCXLJCOI-UHFFFAOYSA-N
XLogP4.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-1-phenyl-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622966
(2S)-3-acetyl-1-(3-bromophenyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1106612
1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622256
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622448
1-[3-(dimethylamino)propyl]-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624096
1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622633
(4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671666
1-(3-chlorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587817
(4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671639
(4Z)-1-(3-bromophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671658
4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108721780
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-bromophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671703

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108671680) is 1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one is CCC(=O)C1=C(O)C(=O)N(c2cccc(Br)c2)C1c1cccs1.
What is the InChIKey of 1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is ZKQLBEWCXLJCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3S/c1-2-12(20)14-15(13-7-4-8-23-13)19(17(22)16(14)21)11-6-3-5-10(18)9-11/h3-9,15,21H,2H2,1H3.
What are the key properties of 1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one?
1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 392.27 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108671680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).