4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide

C21H23N3O4S — CID 8960886

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide
SMILESCCN(CC(=O)NCc1cccs1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H23N3O4S/c1-2-23(14-18(25)22-13-15-7-6-12-29-15)19(26)10-5-11-24-20(27)16-8-3-4-9-17(16)21(24)28/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3,(H,22,25)
InChIKeyGAAGSYXKULDFSZ-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.29
Rot. Bonds9

About 4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide (PubChem CID 8960886) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide
PubChem CID8960886
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide
SMILESCCN(CC(=O)NCc1cccs1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H23N3O4S/c1-2-23(14-18(25)22-13-15-7-6-12-29-15)19(26)10-5-11-24-20(27)16-8-3-4-9-17(16)21(24)28/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3,(H,22,25)
InChIKeyGAAGSYXKULDFSZ-UHFFFAOYSA-N
XLogP2.29
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.29
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-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenoxybutanamide
CID 25163550
3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide
CID 8960643
N-ethyl-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]acetamide
CID 8888780
4-(4-tert-butylphenoxy)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide
CID 25162016
2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8792516
N-ethyl-2-naphthalen-1-yl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]acetamide
CID 8960860
3-(1,3-dioxoisoindol-2-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide
CID 46401942
N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,2-diphenylacetamide
CID 4782981
2-[ethyl-[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 55835867
N-ethyl-2-(4-oxoquinazolin-3-yl)-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]acetamide
CID 9287080
2-[ethyl-(2-naphthalen-1-yloxyacetyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 9014733
2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 8908059

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide (CID 8960886) is 4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide is CCN(CC(=O)NCc1cccs1)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide?
The InChIKey is GAAGSYXKULDFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-2-23(14-18(25)22-13-15-7-6-12-29-15)19(26)10-5-11-24-20(27)16-8-3-4-9-17(16)21(24)28/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3,(H,22,25).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide has a molecular weight of 413.50 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide is sourced from PubChem (CID 8960886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).