3-[5-fluoro-2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid

C16H16FNO2S — CID 79489149

IUPAC3-[5-fluoro-2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
SMILESCN(CCc1cccs1)c1ccc(F)cc1C=CC(=O)O
InChIInChI=1S/C16H16FNO2S/c1-18(9-8-14-3-2-10-21-14)15-6-5-13(17)11-12(15)4-7-16(19)20/h2-7,10-11H,8-9H2,1H3,(H,19,20)
InChIKeyPSSCZOBFVIOXBU-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.66
Rot. Bonds6

About 3-[5-fluoro-2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid

3-[5-fluoro-2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 79489149) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[5-fluoro-2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
PubChem CID79489149
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name3-[5-fluoro-2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
SMILESCN(CCc1cccs1)c1ccc(F)cc1C=CC(=O)O
InChIInChI=1S/C16H16FNO2S/c1-18(9-8-14-3-2-10-21-14)15-6-5-13(17)11-12(15)4-7-16(19)20/h2-7,10-11H,8-9H2,1H3,(H,19,20)
InChIKeyPSSCZOBFVIOXBU-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-fluoro-2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid (CID 79489149) is 3-[5-fluoro-2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-fluoro-2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-fluoro-2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid is CN(CCc1cccs1)c1ccc(F)cc1C=CC(=O)O.
What is the InChIKey of 3-[5-fluoro-2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is PSSCZOBFVIOXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-18(9-8-14-3-2-10-21-14)15-6-5-13(17)11-12(15)4-7-16(19)20/h2-7,10-11H,8-9H2,1H3,(H,19,20).
What are the key properties of 3-[5-fluoro-2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid?
3-[5-fluoro-2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79489149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).