4-(4-ethoxyphenyl)-N-ethyl-4-oxo-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide

C21H26N2O4S — CID 24979884

IUPAC4-(4-ethoxyphenyl)-N-ethyl-4-oxo-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide
SMILESCCOc1ccc(C(=O)CCC(=O)N(CC)CC(=O)NCc2cccs2)cc1
InChIInChI=1S/C21H26N2O4S/c1-3-23(15-20(25)22-14-18-6-5-13-28-18)21(26)12-11-19(24)16-7-9-17(10-8-16)27-4-2/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,22,25)
InChIKeyCITWCDOLYYMXSX-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.27
Rot. Bonds11

About 4-(4-ethoxyphenyl)-N-ethyl-4-oxo-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide

4-(4-ethoxyphenyl)-N-ethyl-4-oxo-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide (PubChem CID 24979884) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-N-ethyl-4-oxo-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-N-ethyl-4-oxo-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide
PubChem CID24979884
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name4-(4-ethoxyphenyl)-N-ethyl-4-oxo-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide
SMILESCCOc1ccc(C(=O)CCC(=O)N(CC)CC(=O)NCc2cccs2)cc1
InChIInChI=1S/C21H26N2O4S/c1-3-23(15-20(25)22-14-18-6-5-13-28-18)21(26)12-11-19(24)16-7-9-17(10-8-16)27-4-2/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,22,25)
InChIKeyCITWCDOLYYMXSX-UHFFFAOYSA-N
XLogP3.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-N-ethyl-4-oxo-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide?
The IUPAC name of 4-(4-ethoxyphenyl)-N-ethyl-4-oxo-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide (CID 24979884) is 4-(4-ethoxyphenyl)-N-ethyl-4-oxo-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide.
What is the SMILES notation for 4-(4-ethoxyphenyl)-N-ethyl-4-oxo-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide?
The canonical SMILES for 4-(4-ethoxyphenyl)-N-ethyl-4-oxo-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide is CCOc1ccc(C(=O)CCC(=O)N(CC)CC(=O)NCc2cccs2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-N-ethyl-4-oxo-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide?
The InChIKey is CITWCDOLYYMXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-3-23(15-20(25)22-14-18-6-5-13-28-18)21(26)12-11-19(24)16-7-9-17(10-8-16)27-4-2/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,22,25).
What are the key properties of 4-(4-ethoxyphenyl)-N-ethyl-4-oxo-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide?
4-(4-ethoxyphenyl)-N-ethyl-4-oxo-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide has a molecular weight of 402.52 g/mol, XLogP of 3.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-N-ethyl-4-oxo-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide is sourced from PubChem (CID 24979884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).