methyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate

C23H21FN2O4S — CID 55994543

IUPACmethyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(CNC(=O)c2cccs2)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O4S/c1-30-21(27)13-19(16-8-10-18(24)11-9-16)26-22(28)17-6-4-15(5-7-17)14-25-23(29)20-3-2-12-31-20/h2-12,19H,13-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyOHCUMAUCODCYRJ-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.85
Rot. Bonds8

About methyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate

methyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate (PubChem CID 55994543) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate
PubChem CID55994543
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Namemethyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(CNC(=O)c2cccs2)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O4S/c1-30-21(27)13-19(16-8-10-18(24)11-9-16)26-22(28)17-6-4-15(5-7-17)14-25-23(29)20-3-2-12-31-20/h2-12,19H,13-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyOHCUMAUCODCYRJ-UHFFFAOYSA-N
XLogP3.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate 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

methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979
4-(acetamidomethyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]benzamide
CID 46564866
N-[[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55756086
(2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid
CID 119361616
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate
CID 55994917
N-[[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55753151
methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 55995055
methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate
CID 36505907
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019230
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 8662361
methyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 51967895

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate (CID 55994543) is methyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate is COC(=O)CC(NC(=O)c1ccc(CNC(=O)c2cccs2)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate?
The InChIKey is OHCUMAUCODCYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c1-30-21(27)13-19(16-8-10-18(24)11-9-16)26-22(28)17-6-4-15(5-7-17)14-25-23(29)20-3-2-12-31-20/h2-12,19H,13-14H2,1H3,(H,25,29)(H,26,28).
What are the key properties of methyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate?
methyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate has a molecular weight of 440.50 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate is sourced from PubChem (CID 55994543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).