ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate

C20H20N2O5S — CID 17034906

IUPACethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCN1C(=O)CCC1=O
InChIInChI=1S/C20H20N2O5S/c1-2-27-20(26)18-14(13-6-4-3-5-7-13)12-28-19(18)21-15(23)10-11-22-16(24)8-9-17(22)25/h3-7,12H,2,8-11H2,1H3,(H,21,23)
InChIKeyMIXXLCPCAZQKPB-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.07
Rot. Bonds7

About ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate

ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 17034906) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
PubChem CID17034906
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Nameethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCN1C(=O)CCC1=O
InChIInChI=1S/C20H20N2O5S/c1-2-27-20(26)18-14(13-6-4-3-5-7-13)12-28-19(18)21-15(23)10-11-22-16(24)8-9-17(22)25/h3-7,12H,2,8-11H2,1H3,(H,21,23)
InChIKeyMIXXLCPCAZQKPB-UHFFFAOYSA-N
XLogP3.07
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693369
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189121
ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 17034833
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2430182
ethyl 2-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 24534094
ethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2361965
ethyl 2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8717414
butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 5012648
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1276617

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate (CID 17034906) is ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCN1C(=O)CCC1=O.
What is the InChIKey of ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is MIXXLCPCAZQKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-2-27-20(26)18-14(13-6-4-3-5-7-13)12-28-19(18)21-15(23)10-11-22-16(24)8-9-17(22)25/h3-7,12H,2,8-11H2,1H3,(H,21,23).
What are the key properties of ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 17034906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).