1-(3-bromophenyl)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-oxopyrrolidine-3-carboxamide

C19H22BrN3O2S — CID 55830003

IUPAC1-(3-bromophenyl)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-oxopyrrolidine-3-carboxamide
SMILESCN(C)C(CNC(=O)C1CCN(c2cccc(Br)c2)C1=O)c1ccsc1
InChIInChI=1S/C19H22BrN3O2S/c1-22(2)17(13-7-9-26-12-13)11-21-18(24)16-6-8-23(19(16)25)15-5-3-4-14(20)10-15/h3-5,7,9-10,12,16-17H,6,8,11H2,1-2H3,(H,21,24)
InChIKeyZPDDRTBMVZNPCS-UHFFFAOYSA-N
MW436.38 g/mol
LogP3.28
Rot. Bonds6

About 1-(3-bromophenyl)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-oxopyrrolidine-3-carboxamide

1-(3-bromophenyl)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 55830003) has the molecular formula C19H22BrN3O2S and a molecular weight of 436.38 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID55830003
Molecular FormulaC19H22BrN3O2S
Molecular Weight436.38 g/mol
Exact Mass435.06
IUPAC Name1-(3-bromophenyl)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-oxopyrrolidine-3-carboxamide
SMILESCN(C)C(CNC(=O)C1CCN(c2cccc(Br)c2)C1=O)c1ccsc1
InChIInChI=1S/C19H22BrN3O2S/c1-22(2)17(13-7-9-26-12-13)11-21-18(24)16-6-8-23(19(16)25)15-5-3-4-14(20)10-15/h3-5,7,9-10,12,16-17H,6,8,11H2,1-2H3,(H,21,24)
InChIKeyZPDDRTBMVZNPCS-UHFFFAOYSA-N
XLogP3.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-2-methylpropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119996993
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
1-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 55883884
N-(2-amino-2-ethylbutyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119640980
N-(3-aminopropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119406084
1-(3-bromophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-oxopyrrolidine-3-carboxamide
CID 55843905
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119349115
1-(4-bromophenyl)-N-(2-methylpropyl)-2-oxopyrrolidine-3-carboxamide
CID 42853703
1-(3-bromophenyl)-2-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 55833403
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346670
(3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 52533801
(2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119364643

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-oxopyrrolidine-3-carboxamide (CID 55830003) is 1-(3-bromophenyl)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-oxopyrrolidine-3-carboxamide is CN(C)C(CNC(=O)C1CCN(c2cccc(Br)c2)C1=O)c1ccsc1.
What is the InChIKey of 1-(3-bromophenyl)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is ZPDDRTBMVZNPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2S/c1-22(2)17(13-7-9-26-12-13)11-21-18(24)16-6-8-23(19(16)25)15-5-3-4-14(20)10-15/h3-5,7,9-10,12,16-17H,6,8,11H2,1-2H3,(H,21,24).
What are the key properties of 1-(3-bromophenyl)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-oxopyrrolidine-3-carboxamide?
1-(3-bromophenyl)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 436.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55830003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).