[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C20H24N2O4S — CID 2428783

IUPAC[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C20H24N2O4S/c1-3-22(4-2)16-9-7-15(8-10-16)21-19(24)14-26-20(25)12-11-17(23)18-6-5-13-27-18/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,21,24)
InChIKeyYEVKYOSBDGBFHJ-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.74
Rot. Bonds10

About [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2428783) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2428783
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C20H24N2O4S/c1-3-22(4-2)16-9-7-15(8-10-16)21-19(24)14-26-20(25)12-11-17(23)18-6-5-13-27-18/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,21,24)
InChIKeyYEVKYOSBDGBFHJ-UHFFFAOYSA-N
XLogP3.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2428783) is [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CCN(CC)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1.
What is the InChIKey of [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is YEVKYOSBDGBFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-3-22(4-2)16-9-7-15(8-10-16)21-19(24)14-26-20(25)12-11-17(23)18-6-5-13-27-18/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,21,24).
What are the key properties of [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 388.49 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2428783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).