3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide

C19H17BrN2O3S — CID 55377058

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
SMILESC=CCN(Cc1cccs1)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C19H17BrN2O3S/c1-2-8-21(12-14-4-3-10-26-14)17(23)7-9-22-18(24)15-6-5-13(20)11-16(15)19(22)25/h2-6,10-11H,1,7-9,12H2
InChIKeyIWWYTIRPPNBPEA-UHFFFAOYSA-N
MW433.33 g/mol
LogP3.71
Rot. Bonds7

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 55377058) has the molecular formula C19H17BrN2O3S and a molecular weight of 433.33 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
PubChem CID55377058
Molecular FormulaC19H17BrN2O3S
Molecular Weight433.33 g/mol
Exact Mass432.01
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
SMILESC=CCN(Cc1cccs1)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C19H17BrN2O3S/c1-2-8-21(12-14-4-3-10-26-14)17(23)7-9-22-18(24)15-6-5-13(20)11-16(15)19(22)25/h2-6,10-11H,1,7-9,12H2
InChIKeyIWWYTIRPPNBPEA-UHFFFAOYSA-N
XLogP3.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide
CID 46401942
2-(1-methylidene-3-oxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 86915725
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 27770336
N-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide
CID 30438087
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide
CID 78803351
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-hydroxyethyl)propanamide
CID 78855130
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide
CID 55865115
3-(1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)propanamide
CID 9194353
2-(4-methylphenoxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 67511579
N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 31330622
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
CID 24548158
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide
CID 3957992

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide (CID 55377058) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide is C=CCN(Cc1cccs1)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is IWWYTIRPPNBPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3S/c1-2-8-21(12-14-4-3-10-26-14)17(23)7-9-22-18(24)15-6-5-13(20)11-16(15)19(22)25/h2-6,10-11H,1,7-9,12H2.
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide?
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 433.33 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 55377058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).