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

C19H23NO4S — CID 18116629

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CCC(=O)c2ccc(C)s2)c1
InChIInChI=1S/C19H23NO4S/c1-12-5-9-18(25-12)16(21)7-10-19(22)20-13(2)15-11-14(23-3)6-8-17(15)24-4/h5-6,8-9,11,13H,7,10H2,1-4H3,(H,20,22)
InChIKeyVBHAKONQBNSSFM-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.91
Rot. Bonds8

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

N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (PubChem CID 18116629) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
PubChem CID18116629
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CCC(=O)c2ccc(C)s2)c1
InChIInChI=1S/C19H23NO4S/c1-12-5-9-18(25-12)16(21)7-10-19(22)20-13(2)15-11-14(23-3)6-8-17(15)24-4/h5-6,8-9,11,13H,7,10H2,1-4H3,(H,20,22)
InChIKeyVBHAKONQBNSSFM-UHFFFAOYSA-N
XLogP3.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 24544894
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 46653479
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]-4-(2-methoxyethoxy)butanamide
CID 94463951
methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate
CID 86977893
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 46613591
N-[(4-methoxyphenyl)-phenylmethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 24641645
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
4-(5-methylthiophen-2-yl)-4-oxo-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide
CID 55713603
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)propanamide
CID 51277021
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 31751278

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (CID 18116629) is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is COc1ccc(OC)c(C(C)NC(=O)CCC(=O)c2ccc(C)s2)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The InChIKey is VBHAKONQBNSSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-12-5-9-18(25-12)16(21)7-10-19(22)20-13(2)15-11-14(23-3)6-8-17(15)24-4/h5-6,8-9,11,13H,7,10H2,1-4H3,(H,20,22).
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide has a molecular weight of 361.46 g/mol, XLogP of 3.91, 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-(5-methylthiophen-2-yl)-4-oxobutanamide is sourced from PubChem (CID 18116629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).