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

C18H21NO2S — CID 32989416

IUPAC4-(3,4-dimethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCc2sccc2C)cc1C
InChIInChI=1S/C18H21NO2S/c1-12-4-5-15(10-14(12)3)16(20)6-7-18(21)19-11-17-13(2)8-9-22-17/h4-5,8-10H,6-7,11H2,1-3H3,(H,19,21)
InChIKeyIENBOJNFBMIAEQ-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.95
Rot. Bonds6

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

4-(3,4-dimethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide (PubChem CID 32989416) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
PubChem CID32989416
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name4-(3,4-dimethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCc2sccc2C)cc1C
InChIInChI=1S/C18H21NO2S/c1-12-4-5-15(10-14(12)3)16(20)6-7-18(21)19-11-17-13(2)8-9-22-17/h4-5,8-10H,6-7,11H2,1-3H3,(H,19,21)
InChIKeyIENBOJNFBMIAEQ-UHFFFAOYSA-N
XLogP3.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
CID 32958843
4-(4-ethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
CID 32958226
4-(3,4-dimethylphenyl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide
CID 35009611
4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400
N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108796690
4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 110632073
4-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-4-oxobutanamide
CID 9375029
N-[(4-acetamidophenyl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 18154236
3-cyano-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 115173840
11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid
CID 108796694
4-(3,4-dimethylphenyl)-N-(1-hydroxypropan-2-yl)-4-oxobutanamide
CID 78856614
5-amino-N-[(3-methylthiophen-2-yl)methyl]hexanamide
CID 82851695

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide (CID 32989416) is 4-(3,4-dimethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NCc2sccc2C)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide?
The InChIKey is IENBOJNFBMIAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-12-4-5-15(10-14(12)3)16(20)6-7-18(21)19-11-17-13(2)8-9-22-17/h4-5,8-10H,6-7,11H2,1-3H3,(H,19,21).
What are the key properties of 4-(3,4-dimethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide?
4-(3,4-dimethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide has a molecular weight of 315.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide is sourced from PubChem (CID 32989416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).