3-[5-fluoro-2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid

C16H16FNO2S — CID 76909806

IUPAC3-[5-fluoro-2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
SMILESCC(c1cccs1)N(C)c1ccc(F)cc1C=CC(=O)O
InChIInChI=1S/C16H16FNO2S/c1-11(15-4-3-9-21-15)18(2)14-7-6-13(17)10-12(14)5-8-16(19)20/h3-11H,1-2H3,(H,19,20)
InChIKeyOGNIXHJLTDILCD-UHFFFAOYSA-N
MW305.37 g/mol
LogP4.18
Rot. Bonds5

About 3-[5-fluoro-2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid

3-[5-fluoro-2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 76909806) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[5-fluoro-2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
PubChem CID76909806
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name3-[5-fluoro-2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
SMILESCC(c1cccs1)N(C)c1ccc(F)cc1C=CC(=O)O
InChIInChI=1S/C16H16FNO2S/c1-11(15-4-3-9-21-15)18(2)14-7-6-13(17)10-12(14)5-8-16(19)20/h3-11H,1-2H3,(H,19,20)
InChIKeyOGNIXHJLTDILCD-UHFFFAOYSA-N
XLogP4.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.18
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(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-fluoro-2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid (CID 76909806) is 3-[5-fluoro-2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-fluoro-2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-fluoro-2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid is CC(c1cccs1)N(C)c1ccc(F)cc1C=CC(=O)O.
What is the InChIKey of 3-[5-fluoro-2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is OGNIXHJLTDILCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-11(15-4-3-9-21-15)18(2)14-7-6-13(17)10-12(14)5-8-16(19)20/h3-11H,1-2H3,(H,19,20).
What are the key properties of 3-[5-fluoro-2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid?
3-[5-fluoro-2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 305.37 g/mol, XLogP of 4.18, 5 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(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76909806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).