methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate

C16H16FNO3S — CID 47019230

IUPACmethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)Cc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C16H16FNO3S/c1-21-16(20)10-13(14-3-2-8-22-14)18-15(19)9-11-4-6-12(17)7-5-11/h2-8,13H,9-10H2,1H3,(H,18,19)
InChIKeyAPKPLEWPZCFCCM-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.85
Rot. Bonds6

About methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate

methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate (PubChem CID 47019230) has the molecular formula C16H16FNO3S and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
PubChem CID47019230
Molecular FormulaC16H16FNO3S
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Namemethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)Cc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C16H16FNO3S/c1-21-16(20)10-13(14-3-2-8-22-14)18-15(19)9-11-4-6-12(17)7-5-11/h2-8,13H,9-10H2,1H3,(H,18,19)
InChIKeyAPKPLEWPZCFCCM-UHFFFAOYSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate with MolForge

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Related Compounds

methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate
CID 36505907
methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062744
methyl (3R)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062745
methyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 97062524
methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
CID 54925162
methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate
CID 43709873
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
methyl 3-[3-(2,3-dimethoxyphenyl)propanoylamino]-3-thiophen-2-ylpropanoate
CID 47019238
methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 46515294
methyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 94175254
methyl (3R)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 94175255
methyl 3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019236

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate (CID 47019230) is methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)Cc1ccc(F)cc1)c1cccs1.
What is the InChIKey of methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate?
The InChIKey is APKPLEWPZCFCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3S/c1-21-16(20)10-13(14-3-2-8-22-14)18-15(19)9-11-4-6-12(17)7-5-11/h2-8,13H,9-10H2,1H3,(H,18,19).
What are the key properties of methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate?
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate has a molecular weight of 321.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 47019230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).