2-(3-bromophenyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C21H21BrN2O3S — CID 75793581

IUPAC2-(3-bromophenyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CCN2CCCC2)C1c1cccc(Br)c1)c1cccs1
InChIInChI=1S/C21H21BrN2O3S/c22-15-6-3-5-14(13-15)18-17(19(25)16-7-4-12-28-16)20(26)21(27)24(18)11-10-23-8-1-2-9-23/h3-7,12-13,18,26H,1-2,8-11H2
InChIKeyQFOFTDAGKXNZHY-UHFFFAOYSA-N
MW461.38 g/mol
LogP4.18
Rot. Bonds6

About 2-(3-bromophenyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

2-(3-bromophenyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 75793581) has the molecular formula C21H21BrN2O3S and a molecular weight of 461.38 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID75793581
Molecular FormulaC21H21BrN2O3S
Molecular Weight461.38 g/mol
Exact Mass460.05
IUPAC Name2-(3-bromophenyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CCN2CCCC2)C1c1cccc(Br)c1)c1cccs1
InChIInChI=1S/C21H21BrN2O3S/c22-15-6-3-5-14(13-15)18-17(19(25)16-7-4-12-28-16)20(26)21(27)24(18)11-10-23-8-1-2-9-23/h3-7,12-13,18,26H,1-2,8-11H2
InChIKeyQFOFTDAGKXNZHY-UHFFFAOYSA-N
XLogP4.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-2-(4-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 75793585
2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 91973117
4-hydroxy-1-(2-piperidin-1-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 75793671
(2R)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1084880
(2S)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28768309
(2R)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28768305
2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(2-piperidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 75793699
4-hydroxy-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2919233
(2S)-4-hydroxy-2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1155611
(2R)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1155621
2-[3,4-bis(ethenoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 148937239
(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28799342

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-bromophenyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 75793581) is 2-(3-bromophenyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-bromophenyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-bromophenyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(CCN2CCCC2)C1c1cccc(Br)c1)c1cccs1.
What is the InChIKey of 2-(3-bromophenyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is QFOFTDAGKXNZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3S/c22-15-6-3-5-14(13-15)18-17(19(25)16-7-4-12-28-16)20(26)21(27)24(18)11-10-23-8-1-2-9-23/h3-7,12-13,18,26H,1-2,8-11H2.
What are the key properties of 2-(3-bromophenyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-(3-bromophenyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 461.38 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 75793581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).