N-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

C18H21NO3S — CID 24544894

IUPACN-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCOc1ccccc1C(C)NC(=O)CCC(=O)c1ccc(C)s1
InChIInChI=1S/C18H21NO3S/c1-12-8-10-17(23-12)15(20)9-11-18(21)19-13(2)14-6-4-5-7-16(14)22-3/h4-8,10,13H,9,11H2,1-3H3,(H,19,21)
InChIKeyLMXRPWTVLVLYAN-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.91
Rot. Bonds7

About N-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

N-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (PubChem CID 24544894) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
PubChem CID24544894
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCOc1ccccc1C(C)NC(=O)CCC(=O)c1ccc(C)s1
InChIInChI=1S/C18H21NO3S/c1-12-8-10-17(23-12)15(20)9-11-18(21)19-13(2)14-6-4-5-7-16(14)22-3/h4-8,10,13H,9,11H2,1-3H3,(H,19,21)
InChIKeyLMXRPWTVLVLYAN-UHFFFAOYSA-N
XLogP3.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18116629
N-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18111919
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 134054577
methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate
CID 86977893
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8561997
N-[(4-methoxyphenyl)-phenylmethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 24641645
4-(5-methylthiophen-2-yl)-4-oxo-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide
CID 55713603
3-(ethylamino)-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 62834607
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523750
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-(methylamino)butanamide
CID 81387871
3-(3,4-dimethylphenyl)-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 133160279
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 46653479

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The IUPAC name of N-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (CID 24544894) is N-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.
What is the SMILES notation for N-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The canonical SMILES for N-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is COc1ccccc1C(C)NC(=O)CCC(=O)c1ccc(C)s1.
What is the InChIKey of N-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The InChIKey is LMXRPWTVLVLYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-8-10-17(23-12)15(20)9-11-18(21)19-13(2)14-6-4-5-7-16(14)22-3/h4-8,10,13H,9,11H2,1-3H3,(H,19,21).
What are the key properties of N-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
N-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide has a molecular weight of 331.44 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is sourced from PubChem (CID 24544894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).