N-(4,4-diethoxybutyl)-5-formylthiophene-2-carboxamide

C14H21NO4S — CID 129186478

IUPACN-(4,4-diethoxybutyl)-5-formylthiophene-2-carboxamide
SMILESCCOC(CCCNC(=O)c1ccc(C=O)s1)OCC
InChIInChI=1S/C14H21NO4S/c1-3-18-13(19-4-2)6-5-9-15-14(17)12-8-7-11(10-16)20-12/h7-8,10,13H,3-6,9H2,1-2H3,(H,15,17)
InChIKeyLXDVSDNTXZEHFK-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.47
Rot. Bonds10

About N-(4,4-diethoxybutyl)-5-formylthiophene-2-carboxamide

N-(4,4-diethoxybutyl)-5-formylthiophene-2-carboxamide (PubChem CID 129186478) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is N-(4,4-diethoxybutyl)-5-formylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4,4-diethoxybutyl)-5-formylthiophene-2-carboxamide
PubChem CID129186478
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC NameN-(4,4-diethoxybutyl)-5-formylthiophene-2-carboxamide
SMILESCCOC(CCCNC(=O)c1ccc(C=O)s1)OCC
InChIInChI=1S/C14H21NO4S/c1-3-18-13(19-4-2)6-5-9-15-14(17)12-8-7-11(10-16)20-12/h7-8,10,13H,3-6,9H2,1-2H3,(H,15,17)
InChIKeyLXDVSDNTXZEHFK-UHFFFAOYSA-N
XLogP2.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4,4-diethoxybutyl)-5-formylthiophene-2-carboxamide?
The IUPAC name of N-(4,4-diethoxybutyl)-5-formylthiophene-2-carboxamide (CID 129186478) is N-(4,4-diethoxybutyl)-5-formylthiophene-2-carboxamide.
What is the SMILES notation for N-(4,4-diethoxybutyl)-5-formylthiophene-2-carboxamide?
The canonical SMILES for N-(4,4-diethoxybutyl)-5-formylthiophene-2-carboxamide is CCOC(CCCNC(=O)c1ccc(C=O)s1)OCC.
What is the InChIKey of N-(4,4-diethoxybutyl)-5-formylthiophene-2-carboxamide?
The InChIKey is LXDVSDNTXZEHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-3-18-13(19-4-2)6-5-9-15-14(17)12-8-7-11(10-16)20-12/h7-8,10,13H,3-6,9H2,1-2H3,(H,15,17).
What are the key properties of N-(4,4-diethoxybutyl)-5-formylthiophene-2-carboxamide?
N-(4,4-diethoxybutyl)-5-formylthiophene-2-carboxamide has a molecular weight of 299.39 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-diethoxybutyl)-5-formylthiophene-2-carboxamide is sourced from PubChem (CID 129186478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).