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

C24H20ClN3O5S — CID 40774488

IUPACmethyl 4-[[2-[(4S)-1-(4-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C24H20ClN3O5S/c1-33-23(31)15-4-8-17(9-5-15)26-21(29)13-20-22(30)28(18-10-6-16(25)7-11-18)24(32)27(20)14-19-3-2-12-34-19/h2-12,20H,13-14H2,1H3,(H,26,29)/t20-/m0/s1
InChIKeySCEZOQXTEFGPRU-FQEVSTJZSA-N
MW497.96 g/mol
LogP4.55
Rot. Bonds7

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

methyl 4-[[2-[(4S)-1-(4-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 40774488) has the molecular formula C24H20ClN3O5S and a molecular weight of 497.96 g/mol. Its IUPAC name is methyl 4-[[2-[(4S)-1-(4-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4S)-1-(4-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID40774488
Molecular FormulaC24H20ClN3O5S
Molecular Weight497.96 g/mol
Exact Mass497.08
IUPAC Namemethyl 4-[[2-[(4S)-1-(4-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C24H20ClN3O5S/c1-33-23(31)15-4-8-17(9-5-15)26-21(29)13-20-22(30)28(18-10-6-16(25)7-11-18)24(32)27(20)14-19-3-2-12-34-19/h2-12,20H,13-14H2,1H3,(H,26,29)/t20-/m0/s1
InChIKeySCEZOQXTEFGPRU-FQEVSTJZSA-N
XLogP4.55
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 54.55
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

methyl 4-[[2-[(4S)-1-(4-chlorophenyl)-3-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 40774523
methyl 4-[[2-[(4R)-1-(4-chlorophenyl)-3-(2-methoxyethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41001903
methyl 3-[[2-[(4S)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 92525286
2-[1-(3-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-phenylacetamide
CID 19584942
N-(4-chlorophenyl)-2-[1-(4-fluorophenyl)-2,5-dioxo-3-(2-thiophen-2-ylethyl)imidazolidin-4-yl]acetamide
CID 4918768
2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 41284675
methyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 3375224
methyl 4-[[2-[(4R)-3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40948593
N-(4-ethylphenyl)-2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetamide
CID 40774483
methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 28748799
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4S)-1-(4-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4S)-1-(4-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate (CID 40774488) is methyl 4-[[2-[(4S)-1-(4-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4S)-1-(4-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4S)-1-(4-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2cccs2)cc1.
What is the InChIKey of methyl 4-[[2-[(4S)-1-(4-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is SCEZOQXTEFGPRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H20ClN3O5S/c1-33-23(31)15-4-8-17(9-5-15)26-21(29)13-20-22(30)28(18-10-6-16(25)7-11-18)24(32)27(20)14-19-3-2-12-34-19/h2-12,20H,13-14H2,1H3,(H,26,29)/t20-/m0/s1.
What are the key properties of methyl 4-[[2-[(4S)-1-(4-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[(4S)-1-(4-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 497.96 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4S)-1-(4-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40774488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).