ethyl (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoate

C15H16FNO2S — CID 140935458

IUPACethyl (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoate
SMILESCCOC(=O)C[C@H](N)c1ccc(-c2cccc(F)c2)s1
InChIInChI=1S/C15H16FNO2S/c1-2-19-15(18)9-12(17)14-7-6-13(20-14)10-4-3-5-11(16)8-10/h3-8,12H,2,9,17H2,1H3/t12-/m0/s1
InChIKeyPRTHNZWBWPRLQE-LBPRGKRZSA-N
MW293.36 g/mol
LogP3.51
Rot. Bonds5

About ethyl (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoate

ethyl (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoate (PubChem CID 140935458) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoate
PubChem CID140935458
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Nameethyl (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoate
SMILESCCOC(=O)C[C@H](N)c1ccc(-c2cccc(F)c2)s1
InChIInChI=1S/C15H16FNO2S/c1-2-19-15(18)9-12(17)14-7-6-13(20-14)10-4-3-5-11(16)8-10/h3-8,12H,2,9,17H2,1H3/t12-/m0/s1
InChIKeyPRTHNZWBWPRLQE-LBPRGKRZSA-N
XLogP3.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.51
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-[5-(3-fluorophenyl)thiophen-2-yl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoate (CID 140935458) is ethyl (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoate is CCOC(=O)C[C@H](N)c1ccc(-c2cccc(F)c2)s1.
What is the InChIKey of ethyl (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoate?
The InChIKey is PRTHNZWBWPRLQE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-2-19-15(18)9-12(17)14-7-6-13(20-14)10-4-3-5-11(16)8-10/h3-8,12H,2,9,17H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoate?
ethyl (3S)-3-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]propanoate has a molecular weight of 293.36 g/mol, XLogP of 3.51, 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-[5-(3-fluorophenyl)thiophen-2-yl]propanoate is sourced from PubChem (CID 140935458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).