N-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide

C16H17NO4S — CID 26695152

IUPACN-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide
SMILESCOc1ccc(NC(=O)CCC(=O)c2cccs2)cc1OC
InChIInChI=1S/C16H17NO4S/c1-20-13-7-5-11(10-14(13)21-2)17-16(19)8-6-12(18)15-4-3-9-22-15/h3-5,7,9-10H,6,8H2,1-2H3,(H,17,19)
InChIKeyLTBKKRZXTQTVMJ-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.37
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide

N-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 26695152) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID26695152
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC NameN-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide
SMILESCOc1ccc(NC(=O)CCC(=O)c2cccs2)cc1OC
InChIInChI=1S/C16H17NO4S/c1-20-13-7-5-11(10-14(13)21-2)17-16(19)8-6-12(18)15-4-3-9-22-15/h3-5,7,9-10H,6,8H2,1-2H3,(H,17,19)
InChIKeyLTBKKRZXTQTVMJ-UHFFFAOYSA-N
XLogP3.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9106438
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 51317962
N-(4-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 954394
N-[4-(3-aminopropanoylamino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 92944479
N-[4-(2-methylpropanoylamino)phenyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 26679935
N-(3,4-dimethoxyphenyl)-3-hydroxypropanamide
CID 94259640
2-hydroxy-4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]benzoic acid
CID 108807708
N-[3-(dimethylamino)phenyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108796402
N-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497310
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
N-[4-[3-(2-amino-2-oxoethoxy)-4-methoxyanilino]-4-oxobutyl]thiophene-2-carboxamide
CID 55745271
4-oxo-N-(4-propylphenyl)-4-thiophen-2-ylbutanamide
CID 9294245

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide (CID 26695152) is N-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide is COc1ccc(NC(=O)CCC(=O)c2cccs2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is LTBKKRZXTQTVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-20-13-7-5-11(10-14(13)21-2)17-16(19)8-6-12(18)15-4-3-9-22-15/h3-5,7,9-10H,6,8H2,1-2H3,(H,17,19).
What are the key properties of N-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide?
N-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 319.38 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 26695152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).