2-[1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

C23H27N3O4S — CID 3140563

IUPAC2-[1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(OC)cc2)C1=S
InChIInChI=1S/C23H27N3O4S/c1-4-25-22(28)20(15-21(27)24-17-7-11-19(30-3)12-8-17)26(23(25)31)14-13-16-5-9-18(29-2)10-6-16/h5-12,20H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyDLNNYXZKPOLYDU-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.09
Rot. Bonds9

About 2-[1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

2-[1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 3140563) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-[1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID3140563
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name2-[1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(OC)cc2)C1=S
InChIInChI=1S/C23H27N3O4S/c1-4-25-22(28)20(15-21(27)24-17-7-11-19(30-3)12-8-17)26(23(25)31)14-13-16-5-9-18(29-2)10-6-16/h5-12,20H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyDLNNYXZKPOLYDU-UHFFFAOYSA-N
XLogP3.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 3140563) is 2-[1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(OC)cc2)C1=S.
What is the InChIKey of 2-[1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is DLNNYXZKPOLYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-4-25-22(28)20(15-21(27)24-17-7-11-19(30-3)12-8-17)26(23(25)31)14-13-16-5-9-18(29-2)10-6-16/h5-12,20H,4,13-15H2,1-3H3,(H,24,27).
What are the key properties of 2-[1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
2-[1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 441.55 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3140563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).