[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate

C21H25NO4S — CID 33068928

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2c(NC(=O)C(C)(C)C)sc(C)c2C)cc1
InChIInChI=1S/C21H25NO4S/c1-12-7-9-15(10-8-12)16(23)11-26-19(24)17-13(2)14(3)27-18(17)22-20(25)21(4,5)6/h7-10H,11H2,1-6H3,(H,22,25)
InChIKeyDYTUKWZYHIWWEY-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.70
Rot. Bonds5

About [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 33068928) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID33068928
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2c(NC(=O)C(C)(C)C)sc(C)c2C)cc1
InChIInChI=1S/C21H25NO4S/c1-12-7-9-15(10-8-12)16(23)11-26-19(24)17-13(2)14(3)27-18(17)22-20(25)21(4,5)6/h7-10H,11H2,1-6H3,(H,22,25)
InChIKeyDYTUKWZYHIWWEY-UHFFFAOYSA-N
XLogP4.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4,5-dimethyl-2-[[2-(4-methylphenyl)-2-oxoethyl]amino]thiophene-3-carboxylate
CID 110825905
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 27541612
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7432130
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483299
(6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 31057220
methyl 5-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carbonyl]oxymethyl]furan-2-carboxylate
CID 32933113
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 27541761
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 46819438
ethyl 4,5-dimethyl-2-[[2-(4-propanoylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 8604745
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 26171042
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate
CID 7432891

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate (CID 33068928) is [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate is Cc1ccc(C(=O)COC(=O)c2c(NC(=O)C(C)(C)C)sc(C)c2C)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is DYTUKWZYHIWWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-12-7-9-15(10-8-12)16(23)11-26-19(24)17-13(2)14(3)27-18(17)22-20(25)21(4,5)6/h7-10H,11H2,1-6H3,(H,22,25).
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 33068928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).