ethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate

C26H25N3O5S — CID 41284880

IUPACethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccs2)c1
InChIInChI=1S/C26H25N3O5S/c1-3-34-25(32)18-8-5-9-19(14-18)27-23(30)15-22-24(31)29(20-10-4-7-17(2)13-20)26(33)28(22)16-21-11-6-12-35-21/h4-14,22H,3,15-16H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyYSQLFIWAVVHDKG-QFIPXVFZSA-N
MW491.57 g/mol
LogP4.60
Rot. Bonds8

About ethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate

ethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 41284880) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID41284880
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Nameethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccs2)c1
InChIInChI=1S/C26H25N3O5S/c1-3-34-25(32)18-8-5-9-19(14-18)27-23(30)15-22-24(31)29(20-10-4-7-17(2)13-20)26(33)28(22)16-21-11-6-12-35-21/h4-14,22H,3,15-16H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyYSQLFIWAVVHDKG-QFIPXVFZSA-N
XLogP4.60
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[2-[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 2981583
ethyl 3-[[2-[(4R)-1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 26526274
methyl 3-[[2-[(4S)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 92525286
N-(4-ethylphenyl)-2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetamide
CID 40774483
ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41284888
ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41002056
ethyl 3-[[2-[(4S)-3-[(3-methoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41002057
ethyl 3-[[2-[1-(3-methylphenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 17118481
ethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate
CID 41002049
ethyl 4-[[2-[(4R)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 27136617
ethyl 3-[[2-[(4R)-3-cyclopentyl-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41002058
ethyl 3-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 41284856

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate (CID 41284880) is ethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccs2)c1.
What is the InChIKey of ethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is YSQLFIWAVVHDKG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-3-34-25(32)18-8-5-9-19(14-18)27-23(30)15-22-24(31)29(20-10-4-7-17(2)13-20)26(33)28(22)16-21-11-6-12-35-21/h4-14,22H,3,15-16H2,1-2H3,(H,27,30)/t22-/m0/s1.
What are the key properties of ethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
ethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 491.57 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 41284880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).