ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

C25H28N4O6S — CID 92654215

IUPACethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)N(CCNC(C)=O)C2=S)cc1
InChIInChI=1S/C25H28N4O6S/c1-4-35-24(33)17-5-9-19(10-6-17)29-23(32)21(28(25(29)36)14-13-26-16(2)30)15-22(31)27-18-7-11-20(34-3)12-8-18/h5-12,21H,4,13-15H2,1-3H3,(H,26,30)(H,27,31)/t21-/m0/s1
InChIKeyQUFAEJDZLCRKBT-NRFANRHFSA-N
MW512.59 g/mol
LogP2.34
Rot. Bonds10

About ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 92654215) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
PubChem CID92654215
Molecular FormulaC25H28N4O6S
Molecular Weight512.59 g/mol
Exact Mass512.17
IUPAC Nameethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)N(CCNC(C)=O)C2=S)cc1
InChIInChI=1S/C25H28N4O6S/c1-4-35-24(33)17-5-9-19(10-6-17)29-23(32)21(28(25(29)36)14-13-26-16(2)30)15-22(31)27-18-7-11-20(34-3)12-8-18/h5-12,21H,4,13-15H2,1-3H3,(H,26,30)(H,27,31)/t21-/m0/s1
InChIKeyQUFAEJDZLCRKBT-NRFANRHFSA-N
XLogP2.34
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 92654245
ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 4305320
ethyl 4-[(4R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-[2-(2,3,4,5,6-pentachloroanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 99654985
ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 46504293
ethyl 4-[[2-[(4S)-3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 1045978
ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 3739864
ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 3900718
ethyl 4-[[2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 99663137
ethyl 4-[[2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate
CID 4279022
ethyl 4-[[2-[(4R)-3-(2-methoxyethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 28698490
ethyl 4-[[2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate
CID 92907477
2-[3-(2-acetamidoethyl)-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 46505440

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 92654215) is ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)N(CCNC(C)=O)C2=S)cc1.
What is the InChIKey of ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The InChIKey is QUFAEJDZLCRKBT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N4O6S/c1-4-35-24(33)17-5-9-19(10-6-17)29-23(32)21(28(25(29)36)14-13-26-16(2)30)15-22(31)27-18-7-11-20(34-3)12-8-18/h5-12,21H,4,13-15H2,1-3H3,(H,26,30)(H,27,31)/t21-/m0/s1.
What are the key properties of ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 512.59 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 92654215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).