[2-(2,6-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C18H19NO4S — CID 2366240

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C18H19NO4S/c1-12-5-3-6-13(2)18(12)19-16(21)11-23-17(22)9-8-14(20)15-7-4-10-24-15/h3-7,10H,8-9,11H2,1-2H3,(H,19,21)
InChIKeyJZWMQCYOUPMJQV-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.51
Rot. Bonds7

About [2-(2,6-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-(2,6-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2366240) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2366240
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C18H19NO4S/c1-12-5-3-6-13(2)18(12)19-16(21)11-23-17(22)9-8-14(20)15-7-4-10-24-15/h3-7,10H,8-9,11H2,1-2H3,(H,19,21)
InChIKeyJZWMQCYOUPMJQV-UHFFFAOYSA-N
XLogP3.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2366240) is [2-(2,6-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is Cc1cccc(C)c1NC(=O)COC(=O)CCC(=O)c1cccs1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is JZWMQCYOUPMJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12-5-3-6-13(2)18(12)19-16(21)11-23-17(22)9-8-14(20)15-7-4-10-24-15/h3-7,10H,8-9,11H2,1-2H3,(H,19,21).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 345.42 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2366240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).