ethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

C24H27N3O6S — CID 2936792

IUPACethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(CC(N)=O)N(CCc3ccc(OC)c(OC)c3)C2=S)cc1
InChIInChI=1S/C24H27N3O6S/c1-4-33-23(30)16-6-8-17(9-7-16)27-22(29)18(14-21(25)28)26(24(27)34)12-11-15-5-10-19(31-2)20(13-15)32-3/h5-10,13,18H,4,11-12,14H2,1-3H3,(H2,25,28)
InChIKeyZMEMFUCAJVFYLP-UHFFFAOYSA-N
MW485.56 g/mol
LogP2.30
Rot. Bonds10

About ethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 2936792) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is ethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
PubChem CID2936792
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Nameethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(CC(N)=O)N(CCc3ccc(OC)c(OC)c3)C2=S)cc1
InChIInChI=1S/C24H27N3O6S/c1-4-33-23(30)16-6-8-17(9-7-16)27-22(29)18(14-21(25)28)26(24(27)34)12-11-15-5-10-19(31-2)20(13-15)32-3/h5-10,13,18H,4,11-12,14H2,1-3H3,(H2,25,28)
InChIKeyZMEMFUCAJVFYLP-UHFFFAOYSA-N
XLogP2.30
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1587127
2-(3-(3,4-Dimethoxyphenethyl)-5-oxo-1-phenyl-2-thioxoimidazolidin-4-yl)acetic acid
CID 16394802
2-[3-(3,4-dimethoxybenzyl)-1-ethyl-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3703260
ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 44590034
Ethyl 4-({[(3,4-dimethoxybenzoyl)amino]carbothioyl}amino)benzoate
CID 1139021
Ethyl 4-(3-{[2-(3,4-dimethoxyphenyl)ethyl]methylamino}-2,5-dioxoazolidinyl)ben zoate
CID 2877689
2-[1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 2936820
Ethyl 4-({[3-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-2-thioxoimidazolidin-4-yl]acetyl}amino)benzoate
CID 2961802
Ethyl 4-{3-[(anilinocarbonyl)(1,3-benzodioxol-5-ylmethyl)amino]-2,5-dioxo-1-pyrrolidinyl}benzoate
CID 2962720
Ethyl 4-({[3-(2-methoxyethyl)-1-(3-methoxyphenyl)-2,5-dioxo-4-imidazolidinyl]acetyl}amino)benzoate
CID 2983461
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 3236773
N-(3-acetylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 3238676

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 2936792) is ethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(CC(N)=O)N(CCc3ccc(OC)c(OC)c3)C2=S)cc1.
What is the InChIKey of ethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The InChIKey is ZMEMFUCAJVFYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-4-33-23(30)16-6-8-17(9-7-16)27-22(29)18(14-21(25)28)26(24(27)34)12-11-15-5-10-19(31-2)20(13-15)32-3/h5-10,13,18H,4,11-12,14H2,1-3H3,(H2,25,28).
What are the key properties of ethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
ethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 485.56 g/mol, XLogP of 2.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-amino-2-oxoethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 2936792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).