N-tert-butyl-2-oxo-2-(2,4,5-trimethylthiophen-3-yl)acetamide

C13H19NO2S — CID 166878854

IUPACN-tert-butyl-2-oxo-2-(2,4,5-trimethylthiophen-3-yl)acetamide
SMILESCc1sc(C)c(C(=O)C(=O)NC(C)(C)C)c1C
InChIInChI=1S/C13H19NO2S/c1-7-8(2)17-9(3)10(7)11(15)12(16)14-13(4,5)6/h1-6H3,(H,14,16)
InChIKeyUXEKVJWIOIMYQG-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.77
Rot. Bonds2

About N-tert-butyl-2-oxo-2-(2,4,5-trimethylthiophen-3-yl)acetamide

N-tert-butyl-2-oxo-2-(2,4,5-trimethylthiophen-3-yl)acetamide (PubChem CID 166878854) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-tert-butyl-2-oxo-2-(2,4,5-trimethylthiophen-3-yl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-oxo-2-(2,4,5-trimethylthiophen-3-yl)acetamide
PubChem CID166878854
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-tert-butyl-2-oxo-2-(2,4,5-trimethylthiophen-3-yl)acetamide
SMILESCc1sc(C)c(C(=O)C(=O)NC(C)(C)C)c1C
InChIInChI=1S/C13H19NO2S/c1-7-8(2)17-9(3)10(7)11(15)12(16)14-13(4,5)6/h1-6H3,(H,14,16)
InChIKeyUXEKVJWIOIMYQG-UHFFFAOYSA-N
XLogP2.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-oxo-2-(2,4,5-trimethylthiophen-3-yl)acetamide?
The IUPAC name of N-tert-butyl-2-oxo-2-(2,4,5-trimethylthiophen-3-yl)acetamide (CID 166878854) is N-tert-butyl-2-oxo-2-(2,4,5-trimethylthiophen-3-yl)acetamide.
What is the SMILES notation for N-tert-butyl-2-oxo-2-(2,4,5-trimethylthiophen-3-yl)acetamide?
The canonical SMILES for N-tert-butyl-2-oxo-2-(2,4,5-trimethylthiophen-3-yl)acetamide is Cc1sc(C)c(C(=O)C(=O)NC(C)(C)C)c1C.
What is the InChIKey of N-tert-butyl-2-oxo-2-(2,4,5-trimethylthiophen-3-yl)acetamide?
The InChIKey is UXEKVJWIOIMYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-7-8(2)17-9(3)10(7)11(15)12(16)14-13(4,5)6/h1-6H3,(H,14,16).
What are the key properties of N-tert-butyl-2-oxo-2-(2,4,5-trimethylthiophen-3-yl)acetamide?
N-tert-butyl-2-oxo-2-(2,4,5-trimethylthiophen-3-yl)acetamide has a molecular weight of 253.37 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-oxo-2-(2,4,5-trimethylthiophen-3-yl)acetamide is sourced from PubChem (CID 166878854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).