ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate

C22H28N2O4S — CID 28694045

IUPACethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC(C)C)sc(C(=O)Nc2ccc(C)cc2C)c1C
InChIInChI=1S/C22H28N2O4S/c1-7-28-22(27)18-15(6)19(29-21(18)24-17(25)10-12(2)3)20(26)23-16-9-8-13(4)11-14(16)5/h8-9,11-12H,7,10H2,1-6H3,(H,23,26)(H,24,25)
InChIKeyHOHJQQIINIHGPM-UHFFFAOYSA-N
MW416.54 g/mol
LogP5.09
Rot. Bonds7

About ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate

ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate (PubChem CID 28694045) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate
PubChem CID28694045
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Nameethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC(C)C)sc(C(=O)Nc2ccc(C)cc2C)c1C
InChIInChI=1S/C22H28N2O4S/c1-7-28-22(27)18-15(6)19(29-21(18)24-17(25)10-12(2)3)20(26)23-16-9-8-13(4)11-14(16)5/h8-9,11-12H,7,10H2,1-6H3,(H,23,26)(H,24,25)
InChIKeyHOHJQQIINIHGPM-UHFFFAOYSA-N
XLogP5.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 28694064
ethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 28694085
ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[(3-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 26264996
methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1131520
ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 28694113
ethyl 4-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 19220251
methyl 2-amino-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 694717
methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 3135418
ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1123323
4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19184119
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2200319

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate (CID 28694045) is ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC(C)C)sc(C(=O)Nc2ccc(C)cc2C)c1C.
What is the InChIKey of ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate?
The InChIKey is HOHJQQIINIHGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-7-28-22(27)18-15(6)19(29-21(18)24-17(25)10-12(2)3)20(26)23-16-9-8-13(4)11-14(16)5/h8-9,11-12H,7,10H2,1-6H3,(H,23,26)(H,24,25).
What are the key properties of ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate?
ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate has a molecular weight of 416.54 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 28694045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).