N-butyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide

C17H21NO2S — CID 19491241

IUPACN-butyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
SMILESCCCCNC(=O)c1cc(COc2cccc(C)c2)cs1
InChIInChI=1S/C17H21NO2S/c1-3-4-8-18-17(19)16-10-14(12-21-16)11-20-15-7-5-6-13(2)9-15/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,18,19)
InChIKeyZSODWQFILRXHHN-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.17
Rot. Bonds7

About N-butyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide

N-butyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19491241) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-butyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
PubChem CID19491241
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC NameN-butyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
SMILESCCCCNC(=O)c1cc(COc2cccc(C)c2)cs1
InChIInChI=1S/C17H21NO2S/c1-3-4-8-18-17(19)16-10-14(12-21-16)11-20-15-7-5-6-13(2)9-15/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,18,19)
InChIKeyZSODWQFILRXHHN-UHFFFAOYSA-N
XLogP4.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471741
4-[(3-methylphenoxy)methyl]-N-(3-methylphenyl)thiophene-2-carboxamide
CID 19491150
N-(3-chloro-4-methylphenyl)-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491160
N-(3,4-difluorophenyl)-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491098
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491112
4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 19505532
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491228
4-[(3,5-dimethylphenoxy)methyl]-N-(3-methylphenyl)thiophene-2-carboxamide
CID 19505455
ethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate
CID 19491133
4-[(2,6-dimethylphenoxy)methyl]-N-ethylthiophene-2-carboxamide
CID 19488699
4-[(2,6-dimethylphenoxy)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 19488686
4-[(3,5-dimethylphenoxy)methyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide
CID 19505415

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-butyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide (CID 19491241) is N-butyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-butyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-butyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide is CCCCNC(=O)c1cc(COc2cccc(C)c2)cs1.
What is the InChIKey of N-butyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is ZSODWQFILRXHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-3-4-8-18-17(19)16-10-14(12-21-16)11-20-15-7-5-6-13(2)9-15/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,18,19).
What are the key properties of N-butyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide?
N-butyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19491241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).