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

C25H23N3O5S — CID 92525286

IUPACmethyl 3-[[2-[(4S)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2cccs2)c1
InChIInChI=1S/C25H23N3O5S/c1-16-8-10-19(11-9-16)28-23(30)21(27(25(28)32)15-20-7-4-12-34-20)14-22(29)26-18-6-3-5-17(13-18)24(31)33-2/h3-13,21H,14-15H2,1-2H3,(H,26,29)/t21-/m0/s1
InChIKeyQSMKJXKNVDMNJB-NRFANRHFSA-N
MW477.54 g/mol
LogP4.21
Rot. Bonds7

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

methyl 3-[[2-[(4S)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 92525286) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is methyl 3-[[2-[(4S)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4S)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID92525286
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Namemethyl 3-[[2-[(4S)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2cccs2)c1
InChIInChI=1S/C25H23N3O5S/c1-16-8-10-19(11-9-16)28-23(30)21(27(25(28)32)15-20-7-4-12-34-20)14-22(29)26-18-6-3-5-17(13-18)24(31)33-2/h3-13,21H,14-15H2,1-2H3,(H,26,29)/t21-/m0/s1
InChIKeyQSMKJXKNVDMNJB-NRFANRHFSA-N
XLogP4.21
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.21
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
ethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 41284880
methyl 4-[[2-[(4S)-1-(4-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 40774488
N-ethyl-2-[(4S)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetamide
CID 40520466
2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 41284675
N-(3-fluorophenyl)-2-[(4R)-1-(3-methoxyphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetamide
CID 41284920
N-(4-ethylphenyl)-2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetamide
CID 40774483
2-[1-(3-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-phenylacetamide
CID 19584942
ethyl 3-[[2-[(4R)-1-(4-chlorophenyl)-3-(2-methoxyethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41284875
ethyl 3-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 41284856
2-[(4S)-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-phenylacetamide
CID 40775297

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(4S)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(4S)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate (CID 92525286) is methyl 3-[[2-[(4S)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(4S)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(4S)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2cccs2)c1.
What is the InChIKey of methyl 3-[[2-[(4S)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is QSMKJXKNVDMNJB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-16-8-10-19(11-9-16)28-23(30)21(27(25(28)32)15-20-7-4-12-34-20)14-22(29)26-18-6-3-5-17(13-18)24(31)33-2/h3-13,21H,14-15H2,1-2H3,(H,26,29)/t21-/m0/s1.
What are the key properties of methyl 3-[[2-[(4S)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
methyl 3-[[2-[(4S)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 477.54 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(4S)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 92525286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).