phenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate

C23H21NO5S — CID 3477347

IUPACphenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
SMILESCOc1ccc(C(CC(=O)OCC(=O)c2ccccc2)NC(=O)c2cccs2)cc1
InChIInChI=1S/C23H21NO5S/c1-28-18-11-9-16(10-12-18)19(24-23(27)21-8-5-13-30-21)14-22(26)29-15-20(25)17-6-3-2-4-7-17/h2-13,19H,14-15H2,1H3,(H,24,27)
InChIKeySRUSUIFOYNKNAK-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.04
Rot. Bonds9

About phenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate

phenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 3477347) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is phenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Namephenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
PubChem CID3477347
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Namephenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
SMILESCOc1ccc(C(CC(=O)OCC(=O)c2ccccc2)NC(=O)c2cccs2)cc1
InChIInChI=1S/C23H21NO5S/c1-28-18-11-9-16(10-12-18)19(24-23(27)21-8-5-13-30-21)14-22(26)29-15-20(25)17-6-3-2-4-7-17/h2-13,19H,14-15H2,1H3,(H,24,27)
InChIKeySRUSUIFOYNKNAK-UHFFFAOYSA-N
XLogP4.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze phenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate 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 phenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of phenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate (CID 3477347) is phenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for phenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for phenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate is COc1ccc(C(CC(=O)OCC(=O)c2ccccc2)NC(=O)c2cccs2)cc1.
What is the InChIKey of phenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The InChIKey is SRUSUIFOYNKNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-28-18-11-9-16(10-12-18)19(24-23(27)21-8-5-13-30-21)14-22(26)29-15-20(25)17-6-3-2-4-7-17/h2-13,19H,14-15H2,1H3,(H,24,27).
What are the key properties of phenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
phenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 423.49 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 3477347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).