ethyl (3S)-3-amino-3-[4-(2,4-difluorophenyl)thiophen-2-yl]propanoate

C15H15F2NO2S — CID 140935507

IUPACethyl (3S)-3-amino-3-[4-(2,4-difluorophenyl)thiophen-2-yl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(-c2ccc(F)cc2F)cs1
InChIInChI=1S/C15H15F2NO2S/c1-2-20-15(19)7-13(18)14-5-9(8-21-14)11-4-3-10(16)6-12(11)17/h3-6,8,13H,2,7,18H2,1H3/t13-/m0/s1
InChIKeyTZIBJOOQDNWEFA-ZDUSSCGKSA-N
MW311.35 g/mol
LogP3.65
Rot. Bonds5

About ethyl (3S)-3-amino-3-[4-(2,4-difluorophenyl)thiophen-2-yl]propanoate

ethyl (3S)-3-amino-3-[4-(2,4-difluorophenyl)thiophen-2-yl]propanoate (PubChem CID 140935507) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[4-(2,4-difluorophenyl)thiophen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[4-(2,4-difluorophenyl)thiophen-2-yl]propanoate
PubChem CID140935507
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Nameethyl (3S)-3-amino-3-[4-(2,4-difluorophenyl)thiophen-2-yl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(-c2ccc(F)cc2F)cs1
InChIInChI=1S/C15H15F2NO2S/c1-2-20-15(19)7-13(18)14-5-9(8-21-14)11-4-3-10(16)6-12(11)17/h3-6,8,13H,2,7,18H2,1H3/t13-/m0/s1
InChIKeyTZIBJOOQDNWEFA-ZDUSSCGKSA-N
XLogP3.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[4-(2,4-difluorophenyl)thiophen-2-yl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-[4-(2,4-difluorophenyl)thiophen-2-yl]propanoate (CID 140935507) is ethyl (3S)-3-amino-3-[4-(2,4-difluorophenyl)thiophen-2-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-[4-(2,4-difluorophenyl)thiophen-2-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-[4-(2,4-difluorophenyl)thiophen-2-yl]propanoate is CCOC(=O)C[C@H](N)c1cc(-c2ccc(F)cc2F)cs1.
What is the InChIKey of ethyl (3S)-3-amino-3-[4-(2,4-difluorophenyl)thiophen-2-yl]propanoate?
The InChIKey is TZIBJOOQDNWEFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-2-20-15(19)7-13(18)14-5-9(8-21-14)11-4-3-10(16)6-12(11)17/h3-6,8,13H,2,7,18H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-[4-(2,4-difluorophenyl)thiophen-2-yl]propanoate?
ethyl (3S)-3-amino-3-[4-(2,4-difluorophenyl)thiophen-2-yl]propanoate has a molecular weight of 311.35 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[4-(2,4-difluorophenyl)thiophen-2-yl]propanoate is sourced from PubChem (CID 140935507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).