ethyl 2-[[(2S)-2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-5-phenylthiophene-3-carboxylate

C26H24ClN3O5S — CID 2452384

IUPACethyl 2-[[(2S)-2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)N1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H24ClN3O5S/c1-4-35-23(32)19-14-20(16-8-6-5-7-9-16)36-22(19)28-21(31)15(2)30-24(33)26(3,29-25(30)34)17-10-12-18(27)13-11-17/h5-15H,4H2,1-3H3,(H,28,31)(H,29,34)/t15-,26+/m0/s1
InChIKeyVJEADJBYTQEQER-QWXGXRTQSA-N
MW526.01 g/mol
LogP5.04
Rot. Bonds7

About ethyl 2-[[(2S)-2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[(2S)-2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 2452384) has the molecular formula C26H24ClN3O5S and a molecular weight of 526.01 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID2452384
Molecular FormulaC26H24ClN3O5S
Molecular Weight526.01 g/mol
Exact Mass525.11
IUPAC Nameethyl 2-[[(2S)-2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)N1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H24ClN3O5S/c1-4-35-23(32)19-14-20(16-8-6-5-7-9-16)36-22(19)28-21(31)15(2)30-24(33)26(3,29-25(30)34)17-10-12-18(27)13-11-17/h5-15H,4H2,1-3H3,(H,28,31)(H,29,34)/t15-,26+/m0/s1
InChIKeyVJEADJBYTQEQER-QWXGXRTQSA-N
XLogP5.04
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.01
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 4837190
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386119
ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8771924
[(2R)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097675
[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097677
ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 16541593
ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 112768859
ethyl 2-[[(6R,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carbonyl]amino]-5-phenylthiophene-3-carboxylate
CID 2428478
ethyl 5-phenyl-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
CID 42970053
ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8827916

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-5-phenylthiophene-3-carboxylate (CID 2452384) is ethyl 2-[[(2S)-2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)N1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of ethyl 2-[[(2S)-2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is VJEADJBYTQEQER-QWXGXRTQSA-N. The full InChI is InChI=1S/C26H24ClN3O5S/c1-4-35-23(32)19-14-20(16-8-6-5-7-9-16)36-22(19)28-21(31)15(2)30-24(33)26(3,29-25(30)34)17-10-12-18(27)13-11-17/h5-15H,4H2,1-3H3,(H,28,31)(H,29,34)/t15-,26+/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[(2S)-2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 526.01 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2452384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).