[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate

C22H21NO5S — CID 8922975

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2sccc2-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C22H21NO5S/c1-14-4-6-15(7-5-14)17-10-11-29-21(17)22(25)28-13-20(24)23-16-8-9-18(26-2)19(12-16)27-3/h4-12H,13H2,1-3H3,(H,23,24)
InChIKeyQAPITSXJLPGCJM-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.54
Rot. Bonds7

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 8922975) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID8922975
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2sccc2-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C22H21NO5S/c1-14-4-6-15(7-5-14)17-10-11-29-21(17)22(25)28-13-20(24)23-16-8-9-18(26-2)19(12-16)27-3/h4-12H,13H2,1-3H3,(H,23,24)
InChIKeyQAPITSXJLPGCJM-UHFFFAOYSA-N
XLogP4.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-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

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544243
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735355
N-(5-acetamido-2-methoxyphenyl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 16563086
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735629
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8923073
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782633
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
CID 2607173
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735431
3-amino-N-(3,4-dimethoxyphenyl)-3-methylbutanamide
CID 64684929
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735740
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7814936
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9458010

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate (CID 8922975) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate is COc1ccc(NC(=O)COC(=O)c2sccc2-c2ccc(C)cc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is QAPITSXJLPGCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-14-4-6-15(7-5-14)17-10-11-29-21(17)22(25)28-13-20(24)23-16-8-9-18(26-2)19(12-16)27-3/h4-12H,13H2,1-3H3,(H,23,24).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 8922975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).