N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide

C18H21NO4S — CID 46653479

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C18H21NO4S/c1-12(14-11-13(22-2)6-8-16(14)23-3)19-18(21)9-7-15(20)17-5-4-10-24-17/h4-6,8,10-12H,7,9H2,1-3H3,(H,19,21)
InChIKeyRITMETBIJZPBSX-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.61
Rot. Bonds8

About N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide

N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 46653479) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID46653479
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C18H21NO4S/c1-12(14-11-13(22-2)6-8-16(14)23-3)19-18(21)9-7-15(20)17-5-4-10-24-17/h4-6,8,10-12H,7,9H2,1-3H3,(H,19,21)
InChIKeyRITMETBIJZPBSX-UHFFFAOYSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 46613591
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18116629
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 9477807
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 55412784
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 9477089
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-(4-propylphenyl)butanamide
CID 85020010
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxyethoxy)butanamide
CID 94463951
N-[1-(2,4-difluorophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 43003436
4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide
CID 2704695
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)propanamide
CID 46664023
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)propanamide
CID 51277021

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide (CID 46653479) is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide is COc1ccc(OC)c(C(C)NC(=O)CCC(=O)c2cccs2)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is RITMETBIJZPBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12(14-11-13(22-2)6-8-16(14)23-3)19-18(21)9-7-15(20)17-5-4-10-24-17/h4-6,8,10-12H,7,9H2,1-3H3,(H,19,21).
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 347.44 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 46653479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).