N-(4,5-dimethylthiophen-2-yl)-4-(4-methoxyphenoxy)butanamide

C17H21NO3S — CID 110660106

IUPACN-(4,5-dimethylthiophen-2-yl)-4-(4-methoxyphenoxy)butanamide
SMILESCOc1ccc(OCCCC(=O)Nc2cc(C)c(C)s2)cc1
InChIInChI=1S/C17H21NO3S/c1-12-11-17(22-13(12)2)18-16(19)5-4-10-21-15-8-6-14(20-3)7-9-15/h6-9,11H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyKLLMROIRBUQCDF-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.17
Rot. Bonds7

About N-(4,5-dimethylthiophen-2-yl)-4-(4-methoxyphenoxy)butanamide

N-(4,5-dimethylthiophen-2-yl)-4-(4-methoxyphenoxy)butanamide (PubChem CID 110660106) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-(4,5-dimethylthiophen-2-yl)-4-(4-methoxyphenoxy)butanamide.

Molecular Properties

Compound NameN-(4,5-dimethylthiophen-2-yl)-4-(4-methoxyphenoxy)butanamide
PubChem CID110660106
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC NameN-(4,5-dimethylthiophen-2-yl)-4-(4-methoxyphenoxy)butanamide
SMILESCOc1ccc(OCCCC(=O)Nc2cc(C)c(C)s2)cc1
InChIInChI=1S/C17H21NO3S/c1-12-11-17(22-13(12)2)18-16(19)5-4-10-21-15-8-6-14(20-3)7-9-15/h6-9,11H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyKLLMROIRBUQCDF-UHFFFAOYSA-N
XLogP4.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-(3-phenoxypropanoylamino)thiophene-2-carboxylic acid
CID 29047411
4-(4-methoxyphenoxy)-N-(3-methylphenyl)butanamide
CID 7732946
dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 28694141
4-(4-methoxyphenoxy)-N-(2,4,5-trichlorophenyl)butanamide
CID 21367956
5-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiophene-2-carboxylic acid
CID 29045288
N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenoxy)butanamide
CID 7783546
N-ethyl-4-(4-methoxyphenoxy)butanamide
CID 21173657
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
CID 108761148
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-(4-methoxyphenoxy)butanamide
CID 93487568
N-[1-(2,4-dimethylphenyl)ethyl]-4-(4-methoxyphenoxy)butanamide
CID 43909491
N-(2-amino-2-methylpropyl)-4-(4-methoxyphenoxy)butanamide
CID 119625857
ethyl 5-[4-(4-methoxyphenyl)sulfonylbutanoylamino]-3-methylthiophene-2-carboxylate
CID 41273808

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethylthiophen-2-yl)-4-(4-methoxyphenoxy)butanamide?
The IUPAC name of N-(4,5-dimethylthiophen-2-yl)-4-(4-methoxyphenoxy)butanamide (CID 110660106) is N-(4,5-dimethylthiophen-2-yl)-4-(4-methoxyphenoxy)butanamide.
What is the SMILES notation for N-(4,5-dimethylthiophen-2-yl)-4-(4-methoxyphenoxy)butanamide?
The canonical SMILES for N-(4,5-dimethylthiophen-2-yl)-4-(4-methoxyphenoxy)butanamide is COc1ccc(OCCCC(=O)Nc2cc(C)c(C)s2)cc1.
What is the InChIKey of N-(4,5-dimethylthiophen-2-yl)-4-(4-methoxyphenoxy)butanamide?
The InChIKey is KLLMROIRBUQCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-12-11-17(22-13(12)2)18-16(19)5-4-10-21-15-8-6-14(20-3)7-9-15/h6-9,11H,4-5,10H2,1-3H3,(H,18,19).
What are the key properties of N-(4,5-dimethylthiophen-2-yl)-4-(4-methoxyphenoxy)butanamide?
N-(4,5-dimethylthiophen-2-yl)-4-(4-methoxyphenoxy)butanamide has a molecular weight of 319.43 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethylthiophen-2-yl)-4-(4-methoxyphenoxy)butanamide is sourced from PubChem (CID 110660106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).