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

C16H17NO4S — CID 5011557

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

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

N-(2,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 5011557) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID5011557
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC NameN-(2,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide
SMILESCOc1ccc(NC(=O)CCC(=O)c2cccs2)c(OC)c1
InChIInChI=1S/C16H17NO4S/c1-20-11-5-6-12(14(10-11)21-2)17-16(19)8-7-13(18)15-4-3-9-22-15/h3-6,9-10H,7-8H2,1-2H3,(H,17,19)
InChIKeyNGTHLVRRKMRLLK-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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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide (CID 5011557) is N-(2,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide is COc1ccc(NC(=O)CCC(=O)c2cccs2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is NGTHLVRRKMRLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-20-11-5-6-12(14(10-11)21-2)17-16(19)8-7-13(18)15-4-3-9-22-15/h3-6,9-10H,7-8H2,1-2H3,(H,17,19).
What are the key properties of N-(2,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide?
N-(2,4-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-(2,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 5011557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).