methyl 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate

C16H15ClFNO3S — CID 42937939

IUPACmethyl 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)Cc1c(F)cccc1Cl)c1cccs1
InChIInChI=1S/C16H15ClFNO3S/c1-22-16(21)9-13(14-6-3-7-23-14)19-15(20)8-10-11(17)4-2-5-12(10)18/h2-7,13H,8-9H2,1H3,(H,19,20)
InChIKeyDEKQLNIESGWTPT-UHFFFAOYSA-N
MW355.82 g/mol
LogP3.50
Rot. Bonds6

About methyl 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate

methyl 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate (PubChem CID 42937939) has the molecular formula C16H15ClFNO3S and a molecular weight of 355.82 g/mol. Its IUPAC name is methyl 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
PubChem CID42937939
Molecular FormulaC16H15ClFNO3S
Molecular Weight355.82 g/mol
Exact Mass355.04
IUPAC Namemethyl 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)Cc1c(F)cccc1Cl)c1cccs1
InChIInChI=1S/C16H15ClFNO3S/c1-22-16(21)9-13(14-6-3-7-23-14)19-15(20)8-10-11(17)4-2-5-12(10)18/h2-7,13H,8-9H2,1H3,(H,19,20)
InChIKeyDEKQLNIESGWTPT-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate (CID 42937939) is methyl 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)Cc1c(F)cccc1Cl)c1cccs1.
What is the InChIKey of methyl 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate?
The InChIKey is DEKQLNIESGWTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO3S/c1-22-16(21)9-13(14-6-3-7-23-14)19-15(20)8-10-11(17)4-2-5-12(10)18/h2-7,13H,8-9H2,1H3,(H,19,20).
What are the key properties of methyl 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate?
methyl 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate has a molecular weight of 355.82 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 42937939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).