ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

C28H34N4O6S — CID 3595227

IUPACethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCCCCC(=O)NN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)C1CC(=O)Nc1ccc(OCC)cc1
InChIInChI=1S/C28H34N4O6S/c1-4-7-8-9-24(33)30-32-23(18-25(34)29-20-12-16-22(17-13-20)37-5-2)26(35)31(28(32)39)21-14-10-19(11-15-21)27(36)38-6-3/h10-17,23H,4-9,18H2,1-3H3,(H,29,34)(H,30,33)
InChIKeySKIUXQNSXNLEEZ-UHFFFAOYSA-N
MW554.67 g/mol
LogP4.20
Rot. Bonds13

About ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 3595227) has the molecular formula C28H34N4O6S and a molecular weight of 554.67 g/mol. Its IUPAC name is ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
PubChem CID3595227
Molecular FormulaC28H34N4O6S
Molecular Weight554.67 g/mol
Exact Mass554.22
IUPAC Nameethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCCCCC(=O)NN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)C1CC(=O)Nc1ccc(OCC)cc1
InChIInChI=1S/C28H34N4O6S/c1-4-7-8-9-24(33)30-32-23(18-25(34)29-20-12-16-22(17-13-20)37-5-2)26(35)31(28(32)39)21-14-10-19(11-15-21)27(36)38-6-3/h10-17,23H,4-9,18H2,1-3H3,(H,29,34)(H,30,33)
InChIKeySKIUXQNSXNLEEZ-UHFFFAOYSA-N
XLogP4.20
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate with MolForge

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Related Compounds

N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexanamide
CID 5146307
ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 26519387
ethyl 4-[(4R)-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(3-piperidin-1-ylpropyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 98182749
ethyl 4-[[2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 98185216
ethyl 4-[[2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate
CID 4279022
ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 2978526
N-[(5R)-5-(2-anilino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexanamide
CID 41067075
N-(4-ethoxyphenyl)-2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetamide
CID 5093361
ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 1046466
ethyl 4-[(4R)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 98185267
4-chloro-N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4577828
ethyl 4-[3-[3-(4-benzylpiperidin-1-yl)propyl]-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 46504319

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 3595227) is ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is CCCCCC(=O)NN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)C1CC(=O)Nc1ccc(OCC)cc1.
What is the InChIKey of ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The InChIKey is SKIUXQNSXNLEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6S/c1-4-7-8-9-24(33)30-32-23(18-25(34)29-20-12-16-22(17-13-20)37-5-2)26(35)31(28(32)39)21-14-10-19(11-15-21)27(36)38-6-3/h10-17,23H,4-9,18H2,1-3H3,(H,29,34)(H,30,33).
What are the key properties of ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 554.67 g/mol, XLogP of 4.20, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 3595227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).