N-(2,2-diethoxyethyl)-4,5-dimethylthiophene-2-carboxamide

C13H21NO3S — CID 78909936

IUPACN-(2,2-diethoxyethyl)-4,5-dimethylthiophene-2-carboxamide
SMILESCCOC(CNC(=O)c1cc(C)c(C)s1)OCC
InChIInChI=1S/C13H21NO3S/c1-5-16-12(17-6-2)8-14-13(15)11-7-9(3)10(4)18-11/h7,12H,5-6,8H2,1-4H3,(H,14,15)
InChIKeySXPVOEDAWGULFU-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.49
Rot. Bonds7

About N-(2,2-diethoxyethyl)-4,5-dimethylthiophene-2-carboxamide

N-(2,2-diethoxyethyl)-4,5-dimethylthiophene-2-carboxamide (PubChem CID 78909936) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-4,5-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-4,5-dimethylthiophene-2-carboxamide
PubChem CID78909936
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-(2,2-diethoxyethyl)-4,5-dimethylthiophene-2-carboxamide
SMILESCCOC(CNC(=O)c1cc(C)c(C)s1)OCC
InChIInChI=1S/C13H21NO3S/c1-5-16-12(17-6-2)8-14-13(15)11-7-9(3)10(4)18-11/h7,12H,5-6,8H2,1-4H3,(H,14,15)
InChIKeySXPVOEDAWGULFU-UHFFFAOYSA-N
XLogP2.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-4,5-dimethylthiophene-2-carboxamide?
The IUPAC name of N-(2,2-diethoxyethyl)-4,5-dimethylthiophene-2-carboxamide (CID 78909936) is N-(2,2-diethoxyethyl)-4,5-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-4,5-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-4,5-dimethylthiophene-2-carboxamide is CCOC(CNC(=O)c1cc(C)c(C)s1)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-4,5-dimethylthiophene-2-carboxamide?
The InChIKey is SXPVOEDAWGULFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-5-16-12(17-6-2)8-14-13(15)11-7-9(3)10(4)18-11/h7,12H,5-6,8H2,1-4H3,(H,14,15).
What are the key properties of N-(2,2-diethoxyethyl)-4,5-dimethylthiophene-2-carboxamide?
N-(2,2-diethoxyethyl)-4,5-dimethylthiophene-2-carboxamide has a molecular weight of 271.38 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-4,5-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 78909936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).