methyl 2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate

C16H15F2NO2S — CID 54308600

IUPACmethyl 2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate
SMILESCOC(=O)C(N)CC=C(c1ccsc1)c1ccc(F)cc1F
InChIInChI=1S/C16H15F2NO2S/c1-21-16(20)15(19)5-4-12(10-6-7-22-9-10)13-3-2-11(17)8-14(13)18/h2-4,6-9,15H,5,19H2,1H3
InChIKeySJGYYGQFWFJNHY-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.35
Rot. Bonds5

About methyl 2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate

methyl 2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate (PubChem CID 54308600) has the molecular formula C16H15F2NO2S and a molecular weight of 323.36 g/mol. Its IUPAC name is methyl 2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate
PubChem CID54308600
Molecular FormulaC16H15F2NO2S
Molecular Weight323.36 g/mol
Exact Mass323.08
IUPAC Namemethyl 2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate
SMILESCOC(=O)C(N)CC=C(c1ccsc1)c1ccc(F)cc1F
InChIInChI=1S/C16H15F2NO2S/c1-21-16(20)15(19)5-4-12(10-6-7-22-9-10)13-3-2-11(17)8-14(13)18/h2-4,6-9,15H,5,19H2,1H3
InChIKeySJGYYGQFWFJNHY-UHFFFAOYSA-N
XLogP3.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate?
The IUPAC name of methyl 2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate (CID 54308600) is methyl 2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate.
What is the SMILES notation for methyl 2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate?
The canonical SMILES for methyl 2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate is COC(=O)C(N)CC=C(c1ccsc1)c1ccc(F)cc1F.
What is the InChIKey of methyl 2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate?
The InChIKey is SJGYYGQFWFJNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2S/c1-21-16(20)15(19)5-4-12(10-6-7-22-9-10)13-3-2-11(17)8-14(13)18/h2-4,6-9,15H,5,19H2,1H3.
What are the key properties of methyl 2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate?
methyl 2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate has a molecular weight of 323.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate is sourced from PubChem (CID 54308600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).