methyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate

C16H15BrFNO4S — CID 30371712

IUPACmethyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)COc1ccc(Br)cc1F)c1cccs1
InChIInChI=1S/C16H15BrFNO4S/c1-22-16(21)8-12(14-3-2-6-24-14)19-15(20)9-23-13-5-4-10(17)7-11(13)18/h2-7,12H,8-9H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyLGPQUZLGTKYLEJ-LBPRGKRZSA-N
MW416.27 g/mol
LogP3.45
Rot. Bonds7

About methyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate

methyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate (PubChem CID 30371712) has the molecular formula C16H15BrFNO4S and a molecular weight of 416.27 g/mol. Its IUPAC name is methyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate
PubChem CID30371712
Molecular FormulaC16H15BrFNO4S
Molecular Weight416.27 g/mol
Exact Mass414.99
IUPAC Namemethyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)COc1ccc(Br)cc1F)c1cccs1
InChIInChI=1S/C16H15BrFNO4S/c1-22-16(21)8-12(14-3-2-6-24-14)19-15(20)9-23-13-5-4-10(17)7-11(13)18/h2-7,12H,8-9H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyLGPQUZLGTKYLEJ-LBPRGKRZSA-N
XLogP3.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate 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-(2,4-difluorophenoxy)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 31849974
methyl 3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019236
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-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019230
(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid
CID 112732904
methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 51558007
N-[bis(4-methoxyphenyl)methyl]-2-(4-bromo-2-fluorophenoxy)acetamide
CID 27716942
2-(4-bromo-2-fluorophenoxy)-N-(1-cyclopropylethyl)acetamide
CID 47113835
methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate
CID 43709873
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate
CID 46538767

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate (CID 30371712) is methyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate is COC(=O)C[C@H](NC(=O)COc1ccc(Br)cc1F)c1cccs1.
What is the InChIKey of methyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate?
The InChIKey is LGPQUZLGTKYLEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15BrFNO4S/c1-22-16(21)8-12(14-3-2-6-24-14)19-15(20)9-23-13-5-4-10(17)7-11(13)18/h2-7,12H,8-9H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of methyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate?
methyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate has a molecular weight of 416.27 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 30371712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).