3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide

C21H18N2O3S2 — CID 46401942

IUPAC3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C21H18N2O3S2/c24-19(9-10-23-20(25)17-7-1-2-8-18(17)21(23)26)22(13-15-5-3-11-27-15)14-16-6-4-12-28-16/h1-8,11-12H,9-10,13-14H2
InChIKeyNRKYBJCVHHFQFX-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.02
Rot. Bonds7

About 3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide

3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide (PubChem CID 46401942) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide
PubChem CID46401942
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C21H18N2O3S2/c24-19(9-10-23-20(25)17-7-1-2-8-18(17)21(23)26)22(13-15-5-3-11-27-15)14-16-6-4-12-28-16/h1-8,11-12H,9-10,13-14H2
InChIKeyNRKYBJCVHHFQFX-UHFFFAOYSA-N
XLogP4.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)propanamide
CID 9194353
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
CID 55377058
2-(10-thiophen-2-yldecyl)isoindole-1,3-dione
CID 22115174
2-(1-methylidene-3-oxoisoindol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 86915725
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 47021814
4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide
CID 8960886
2-(1,3-dioxoisoindol-2-yl)-N-methyl-N-(2-thiophen-2-ylethyl)acetamide
CID 110733447
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8944452
N,N-dibenzyl-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 91963142
2-(1,3-dioxoisoindol-2-yl)ethyl-bis(thiophen-2-ylmethyl)azanium
CID 8800688
2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 108536450
2-[4-[2-[bis(thiophen-2-ylmethyl)amino]-2-oxoethyl]piperazin-1-yl]-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 168975865

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide (CID 46401942) is 3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide is O=C(CCN1C(=O)c2ccccc2C1=O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide?
The InChIKey is NRKYBJCVHHFQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c24-19(9-10-23-20(25)17-7-1-2-8-18(17)21(23)26)22(13-15-5-3-11-27-15)14-16-6-4-12-28-16/h1-8,11-12H,9-10,13-14H2.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide?
3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide has a molecular weight of 410.52 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 46401942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).