ethyl 4-[[2-[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C24H25N3O5S — CID 2961802

IUPACethyl 4-[[2-[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2C2CC2)cc1
InChIInChI=1S/C24H25N3O5S/c1-3-32-23(30)15-4-6-16(7-5-15)25-21(28)14-20-22(29)27(24(33)26(20)17-8-9-17)18-10-12-19(31-2)13-11-18/h4-7,10-13,17,20H,3,8-9,14H2,1-2H3,(H,25,28)
InChIKeyNEPJNFCWMJQQQM-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.37
Rot. Bonds8

About ethyl 4-[[2-[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 2961802) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is ethyl 4-[[2-[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID2961802
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Nameethyl 4-[[2-[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2C2CC2)cc1
InChIInChI=1S/C24H25N3O5S/c1-3-32-23(30)15-4-6-16(7-5-15)25-21(28)14-20-22(29)27(24(33)26(20)17-8-9-17)18-10-12-19(31-2)13-11-18/h4-7,10-13,17,20H,3,8-9,14H2,1-2H3,(H,25,28)
InChIKeyNEPJNFCWMJQQQM-UHFFFAOYSA-N
XLogP3.37
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

4-[[(4-Methoxyanilino)-oxomethyl]amino]benzoic acid methyl ester
CID 970268
4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide
CID 2108618
Ethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 2936792
N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide
CID 2949994
Methyl 4-{[(4-{2-[(4-ethoxyphenyl)amino]-2-oxoethyl}piperazin-1-yl)acetyl]amino}benzoate
CID 3236850
ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 44590033
methyl 4-{[N-(4-methoxyphenyl)-N-(methylsulfonyl)glycyl]amino}benzoate
CID 2205614
Ethyl 4-({[3-(2-methoxyethyl)-1-(3-methoxyphenyl)-2,5-dioxo-4-imidazolidinyl]acetyl}amino)benzoate
CID 2983461
Methyl 4-({[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl}amino)benzoate
CID 2984196
Methyl 2-(3-benzyl-5-{[(4-methoxyphenyl)carbamoyl]methyl}-4-oxo-2-sulfanylideneimidazolidin-1-YL)acetate
CID 3141785
4-{2-[4-(3-Methoxy-phenylthiocarbamoyl)-piperazin-1-yl]-2-oxo-acetylamino}-benzoic acid methyl ester
CID 3186679
4-{2-[4-(2-Methoxy-phenylthiocarbamoyl)-piperazin-1-yl]-2-oxo-acetylamino}-benzoic acid methyl ester
CID 3186680

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 2961802) is ethyl 4-[[2-[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2C2CC2)cc1.
What is the InChIKey of ethyl 4-[[2-[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is NEPJNFCWMJQQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-3-32-23(30)15-4-6-16(7-5-15)25-21(28)14-20-22(29)27(24(33)26(20)17-8-9-17)18-10-12-19(31-2)13-11-18/h4-7,10-13,17,20H,3,8-9,14H2,1-2H3,(H,25,28).
What are the key properties of ethyl 4-[[2-[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 467.55 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 2961802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).