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

C23H27N3O5S — CID 3703260

IUPAC2-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2ccc(OC)c(OC)c2)C1=S
InChIInChI=1S/C23H27N3O5S/c1-5-25-22(28)18(13-21(27)24-16-7-9-17(29-2)10-8-16)26(23(25)32)14-15-6-11-19(30-3)20(12-15)31-4/h6-12,18H,5,13-14H2,1-4H3,(H,24,27)
InChIKeyGDBNIHMVTZACEH-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.06
Rot. Bonds9

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

2-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 3703260) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID3703260
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name2-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2ccc(OC)c(OC)c2)C1=S
InChIInChI=1S/C23H27N3O5S/c1-5-25-22(28)18(13-21(27)24-16-7-9-17(29-2)10-8-16)26(23(25)32)14-15-6-11-19(30-3)20(12-15)31-4/h6-12,18H,5,13-14H2,1-4H3,(H,24,27)
InChIKeyGDBNIHMVTZACEH-UHFFFAOYSA-N
XLogP3.06
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 3703260) is 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2ccc(OC)c(OC)c2)C1=S.
What is the InChIKey of 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is GDBNIHMVTZACEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-5-25-22(28)18(13-21(27)24-16-7-9-17(29-2)10-8-16)26(23(25)32)14-15-6-11-19(30-3)20(12-15)31-4/h6-12,18H,5,13-14H2,1-4H3,(H,24,27).
What are the key properties of 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
2-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 457.55 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3703260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).