ethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate

C26H25N3O5S — CID 2109734

IUPACethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O
InChIInChI=1S/C26H25N3O5S/c1-4-34-23(31)21-19(17-8-6-5-7-9-17)15-35-22(21)27-20(30)14-29-24(32)26(3,28-25(29)33)18-12-10-16(2)11-13-18/h5-13,15H,4,14H2,1-3H3,(H,27,30)(H,28,33)/t26-/m0/s1
InChIKeyBSXLNDIQXAULJL-SANMLTNESA-N
MW491.57 g/mol
LogP4.31
Rot. Bonds7

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

ethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 2109734) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID2109734
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Nameethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O
InChIInChI=1S/C26H25N3O5S/c1-4-34-23(31)21-19(17-8-6-5-7-9-17)15-35-22(21)27-20(30)14-29-24(32)26(3,28-25(29)33)18-12-10-16(2)11-13-18/h5-13,15H,4,14H2,1-3H3,(H,27,30)(H,28,33)/t26-/m0/s1
InChIKeyBSXLNDIQXAULJL-SANMLTNESA-N
XLogP4.31
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-dioxoisoindol-2-yl)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1039869
methyl 4-(2-chlorophenyl)-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 24565745
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 42970658
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189003
ethyl 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198414
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1276617
ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid
CID 42913355
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 44636762
ethyl (6R)-6-methyl-2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2454346

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 2109734) is ethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O.
What is the InChIKey of ethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is BSXLNDIQXAULJL-SANMLTNESA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-4-34-23(31)21-19(17-8-6-5-7-9-17)15-35-22(21)27-20(30)14-29-24(32)26(3,28-25(29)33)18-12-10-16(2)11-13-18/h5-13,15H,4,14H2,1-3H3,(H,27,30)(H,28,33)/t26-/m0/s1.
What are the key properties of ethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2109734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).