4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide

C17H19NO2S — CID 32958843

IUPAC4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCc2sccc2C)cc1
InChIInChI=1S/C17H19NO2S/c1-12-3-5-14(6-4-12)15(19)7-8-17(20)18-11-16-13(2)9-10-21-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,18,20)
InChIKeyUWSQOHZUHLUVRQ-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.64
Rot. Bonds6

About 4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide

4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide (PubChem CID 32958843) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
PubChem CID32958843
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCc2sccc2C)cc1
InChIInChI=1S/C17H19NO2S/c1-12-3-5-14(6-4-12)15(19)7-8-17(20)18-11-16-13(2)9-10-21-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,18,20)
InChIKeyUWSQOHZUHLUVRQ-UHFFFAOYSA-N
XLogP3.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
CID 32958226
4-(3,4-dimethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
CID 32989416
3-cyano-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 115173840
5-amino-N-[(3-methylthiophen-2-yl)methyl]hexanamide
CID 82851695
4-tert-butyl-N-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]benzamide
CID 32988009
4-(4-methylphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-4-oxobutanamide
CID 108737518
2-amino-2-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 106151252
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 26695901
4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-4-oxobutanamide
CID 20969140
4-(4-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide
CID 23849935
N-[(3-methylthiophen-2-yl)methyl]-4-phenoxybutanamide
CID 134056517
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide
CID 90546787

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide?
The IUPAC name of 4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide (CID 32958843) is 4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NCc2sccc2C)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide?
The InChIKey is UWSQOHZUHLUVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12-3-5-14(6-4-12)15(19)7-8-17(20)18-11-16-13(2)9-10-21-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,18,20).
What are the key properties of 4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide?
4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide has a molecular weight of 301.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide is sourced from PubChem (CID 32958843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).