ethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylate

C21H21NO3S2 — CID 995720

IUPACethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)c1sccc1C
InChIInChI=1S/C21H21NO3S2/c1-5-25-21(24)17-16(15-10-12(2)6-7-13(15)3)11-27-20(17)22-19(23)18-14(4)8-9-26-18/h6-11H,5H2,1-4H3,(H,22,23)
InChIKeyCILMAIUTJBJYIE-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.83
Rot. Bonds5

About ethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylate

ethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 995720) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is ethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylate
PubChem CID995720
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Nameethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)c1sccc1C
InChIInChI=1S/C21H21NO3S2/c1-5-25-21(24)17-16(15-10-12(2)6-7-13(15)3)11-27-20(17)22-19(23)18-14(4)8-9-26-18/h6-11H,5H2,1-4H3,(H,22,23)
InChIKeyCILMAIUTJBJYIE-UHFFFAOYSA-N
XLogP5.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]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 4-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 19220251
ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210839
ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569953
ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 2071972
ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218314
ethyl 4-(2,4-dimethylphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210864
4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
CID 4748172
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220319
methyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503376
methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 84560515
[2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55998484
ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylate (CID 995720) is ethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)c1sccc1C.
What is the InChIKey of ethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is CILMAIUTJBJYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-5-25-21(24)17-16(15-10-12(2)6-7-13(15)3)11-27-20(17)22-19(23)18-14(4)8-9-26-18/h6-11H,5H2,1-4H3,(H,22,23).
What are the key properties of ethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 399.54 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 995720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).