[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C21H20N2O6S — CID 46645647

IUPAC[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C21H20N2O6S/c1-13(24)22-10-8-14-6-7-18(30-14)17(25)12-29-19(26)9-11-23-20(27)15-4-2-3-5-16(15)21(23)28/h2-7H,8-12H2,1H3,(H,22,24)
InChIKeyFTOXOAVRIYFDON-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.84
Rot. Bonds9

About [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46645647) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46645647
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C21H20N2O6S/c1-13(24)22-10-8-14-6-7-18(30-14)17(25)12-29-19(26)9-11-23-20(27)15-4-2-3-5-16(15)21(23)28/h2-7H,8-12H2,1H3,(H,22,24)
InChIKeyFTOXOAVRIYFDON-UHFFFAOYSA-N
XLogP1.84
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8944452
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-methylbenzoate
CID 27312891
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 18229368
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46821409
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 18100897
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-phenylmethoxybenzoate
CID 27312952
[2-(hexylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8578219
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 24526969
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55448613
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 27591988
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55448931
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55449458

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 46645647) is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is CC(=O)NCCc1ccc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is FTOXOAVRIYFDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-13(24)22-10-8-14-6-7-18(30-14)17(25)12-29-19(26)9-11-23-20(27)15-4-2-3-5-16(15)21(23)28/h2-7H,8-12H2,1H3,(H,22,24).
What are the key properties of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 428.47 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46645647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).