methyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate

C16H16FNO2S — CID 79128142

IUPACmethyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate
SMILESCOC(=O)C(CSc1cc(F)ccc1N)c1ccccc1
InChIInChI=1S/C16H16FNO2S/c1-20-16(19)13(11-5-3-2-4-6-11)10-21-15-9-12(17)7-8-14(15)18/h2-9,13H,10,18H2,1H3
InChIKeyQSTGHDZCGKNVDV-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.46
Rot. Bonds5

About methyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate

methyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate (PubChem CID 79128142) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate
PubChem CID79128142
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Namemethyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate
SMILESCOC(=O)C(CSc1cc(F)ccc1N)c1ccccc1
InChIInChI=1S/C16H16FNO2S/c1-20-16(19)13(11-5-3-2-4-6-11)10-21-15-9-12(17)7-8-14(15)18/h2-9,13H,10,18H2,1H3
InChIKeyQSTGHDZCGKNVDV-UHFFFAOYSA-N
XLogP3.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(((2-amino-4-fluorophenyl)thio)methyl)benzoate
CID 43304147
Methyl 4-(((2-amino-4-fluorophenyl)thio)methyl)benzoate
CID 43304285
Methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
CID 54264337
alpha-[[(2-Aminophenyl)-thio]-methyl]-4-(trifluoromethyl)-benzene acetic acid
CID 54486421
Methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 67795431
methyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
CID 70290866
methyl (2R)-2-amino-3-(4-fluorophenyl)sulfanyl-2-phenylpropanoate
CID 70668097
Methyl 2-(((2-amino-4-fluorophenyl)thio)methyl)benzoate
CID 82976415
2-[4-[2-Amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene
CID 142916317
Ethyl 2-[3-fluoro-4-(methylsulfanylamino)phenyl]-3-phenylpropanoate
CID 144084662
Ethyl 2-[3-fluoro-4-(methylsulfanylamino)phenyl]-2-(3-fluorophenyl)acetate
CID 144084664
Methyl 3-(3-aminophenyl)-2-(2-fluorophenyl)propanoate
CID 154536578

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate?
The IUPAC name of methyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate (CID 79128142) is methyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate.
What is the SMILES notation for methyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate?
The canonical SMILES for methyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate is COC(=O)C(CSc1cc(F)ccc1N)c1ccccc1.
What is the InChIKey of methyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate?
The InChIKey is QSTGHDZCGKNVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-20-16(19)13(11-5-3-2-4-6-11)10-21-15-9-12(17)7-8-14(15)18/h2-9,13H,10,18H2,1H3.
What are the key properties of methyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate?
methyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate has a molecular weight of 305.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate is sourced from PubChem (CID 79128142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).