ethyl 4-[3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate

C31H36N6O7S — CID 4310163

IUPACethyl 4-[3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2CCCn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C31H36N6O7S/c1-5-18-44-25-14-10-23(11-15-25)32-27(38)19-26-29(39)36(24-12-8-22(9-13-24)30(40)43-6-2)31(45)34(26)16-7-17-35-21(4)28(37(41)42)20(3)33-35/h8-15,26H,5-7,16-19H2,1-4H3,(H,32,38)
InChIKeyUPVHVXKEPJWDBU-UHFFFAOYSA-N
MW636.73 g/mol
LogP4.79
Rot. Bonds14

About ethyl 4-[3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 4310163) has the molecular formula C31H36N6O7S and a molecular weight of 636.73 g/mol. Its IUPAC name is ethyl 4-[3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate
PubChem CID4310163
Molecular FormulaC31H36N6O7S
Molecular Weight636.73 g/mol
Exact Mass636.24
IUPAC Nameethyl 4-[3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2CCCn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C31H36N6O7S/c1-5-18-44-25-14-10-23(11-15-25)32-27(38)19-26-29(39)36(24-12-8-22(9-13-24)30(40)43-6-2)31(45)34(26)16-7-17-35-21(4)28(37(41)42)20(3)33-35/h8-15,26H,5-7,16-19H2,1-4H3,(H,32,38)
InChIKeyUPVHVXKEPJWDBU-UHFFFAOYSA-N
XLogP4.79
TPSA149.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.73
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 98185267
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-(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
ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 92654215
1-[3-[3-(4-ethoxyphenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide
CID 4610974
2-[(4S)-1-(4-ethoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 98185284
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-[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-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 4305320
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-[3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 4310163) is ethyl 4-[3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate is CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2CCCn2nc(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of ethyl 4-[3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate?
The InChIKey is UPVHVXKEPJWDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O7S/c1-5-18-44-25-14-10-23(11-15-25)32-27(38)19-26-29(39)36(24-12-8-22(9-13-24)30(40)43-6-2)31(45)34(26)16-7-17-35-21(4)28(37(41)42)20(3)33-35/h8-15,26H,5-7,16-19H2,1-4H3,(H,32,38).
What are the key properties of ethyl 4-[3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate?
ethyl 4-[3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 636.73 g/mol, XLogP of 4.79, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 4310163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).