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

C20H20N2O5S — CID 17034833

IUPACethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](C)N1C(=O)CCC1=O
InChIInChI=1S/C20H20N2O5S/c1-3-27-20(26)17-14(13-7-5-4-6-8-13)11-28-19(17)21-18(25)12(2)22-15(23)9-10-16(22)24/h4-8,11-12H,3,9-10H2,1-2H3,(H,21,25)/t12-/m0/s1
InChIKeyRGNNGZZQNKZPEW-LBPRGKRZSA-N
MW400.46 g/mol
LogP3.07
Rot. Bonds6

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

ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 17034833) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID17034833
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Nameethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](C)N1C(=O)CCC1=O
InChIInChI=1S/C20H20N2O5S/c1-3-27-20(26)17-14(13-7-5-4-6-8-13)11-28-19(17)21-18(25)12(2)22-15(23)9-10-16(22)24/h4-8,11-12H,3,9-10H2,1-2H3,(H,21,25)/t12-/m0/s1
InChIKeyRGNNGZZQNKZPEW-LBPRGKRZSA-N
XLogP3.07
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
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-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 46304598
ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1190314
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 17034906
ethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 32697104
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3338732
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
[(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium
CID 7987122
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate
CID 6367851
butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 5012648

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate (CID 17034833) is ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](C)N1C(=O)CCC1=O.
What is the InChIKey of ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is RGNNGZZQNKZPEW-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-3-27-20(26)17-14(13-7-5-4-6-8-13)11-28-19(17)21-18(25)12(2)22-15(23)9-10-16(22)24/h4-8,11-12H,3,9-10H2,1-2H3,(H,21,25)/t12-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 17034833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).