3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]propanamide

C21H24BrN3O3S — CID 55660187

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]propanamide
SMILESCCN(CC)C(CNC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)c1ccsc1
InChIInChI=1S/C21H24BrN3O3S/c1-3-24(4-2)18(14-8-10-29-13-14)12-23-19(26)7-9-25-20(27)16-6-5-15(22)11-17(16)21(25)28/h5-6,8,10-11,13,18H,3-4,7,9,12H2,1-2H3,(H,23,26)
InChIKeyNISXERYIIFIAJR-UHFFFAOYSA-N
MW478.41 g/mol
LogP3.70
Rot. Bonds9

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]propanamide

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]propanamide (PubChem CID 55660187) has the molecular formula C21H24BrN3O3S and a molecular weight of 478.41 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]propanamide.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]propanamide
PubChem CID55660187
Molecular FormulaC21H24BrN3O3S
Molecular Weight478.41 g/mol
Exact Mass477.07
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]propanamide
SMILESCCN(CC)C(CNC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)c1ccsc1
InChIInChI=1S/C21H24BrN3O3S/c1-3-24(4-2)18(14-8-10-29-13-14)12-23-19(26)7-9-25-20(27)16-6-5-15(22)11-17(16)21(25)28/h5-6,8,10-11,13,18H,3-4,7,9,12H2,1-2H3,(H,23,26)
InChIKeyNISXERYIIFIAJR-UHFFFAOYSA-N
XLogP3.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 46592044
N-[2-(diethylamino)-2-thiophen-2-ylethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 112503950
2-[(4-bromophenyl)methylsulfonyl]-N-[2-(diethylamino)-2-thiophen-3-ylethyl]acetamide
CID 112827263
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide
CID 78803351
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(diethylamino)-2-thiophen-3-ylethyl]acetamide
CID 60510794
5-bromo-N-[(2S)-2-(diethylamino)-2-thiophen-3-ylethyl]pyridine-3-carboxamide
CID 39214471
N-[(2S)-2-(diethylamino)-2-thiophen-3-ylethyl]-3,3,3-trifluoropropanamide
CID 94119134
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 27539267
N-(3-amino-2-methylpropyl)-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide
CID 119998242
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 30426434
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 27230477
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide
CID 39467985

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]propanamide?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]propanamide (CID 55660187) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]propanamide.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]propanamide?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]propanamide is CCN(CC)C(CNC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)c1ccsc1.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]propanamide?
The InChIKey is NISXERYIIFIAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3S/c1-3-24(4-2)18(14-8-10-29-13-14)12-23-19(26)7-9-25-20(27)16-6-5-15(22)11-17(16)21(25)28/h5-6,8,10-11,13,18H,3-4,7,9,12H2,1-2H3,(H,23,26).
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]propanamide?
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]propanamide has a molecular weight of 478.41 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]propanamide is sourced from PubChem (CID 55660187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).