ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate

C20H25NO3S — CID 978583

IUPACethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc(C)c1C
InChIInChI=1S/C20H25NO3S/c1-7-24-19(23)16-12(2)13(3)25-18(16)21-17(22)14-8-10-15(11-9-14)20(4,5)6/h8-11H,7H2,1-6H3,(H,21,22)
InChIKeyWTSNOCXPJDTVKK-UHFFFAOYSA-N
MW359.49 g/mol
LogP5.09
Rot. Bonds4

About ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 978583) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID978583
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Nameethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc(C)c1C
InChIInChI=1S/C20H25NO3S/c1-7-24-19(23)16-12(2)13(3)25-18(16)21-17(22)14-8-10-15(11-9-14)20(4,5)6/h8-11H,7H2,1-6H3,(H,21,22)
InChIKeyWTSNOCXPJDTVKK-UHFFFAOYSA-N
XLogP5.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 978583) is ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc(C)c1C.
What is the InChIKey of ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is WTSNOCXPJDTVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-7-24-19(23)16-12(2)13(3)25-18(16)21-17(22)14-8-10-15(11-9-14)20(4,5)6/h8-11H,7H2,1-6H3,(H,21,22).
What are the key properties of ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 359.49 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 978583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).