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

C15H14FNO2S — CID 43527797

IUPAC(E)-3-[5-fluoro-2-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
SMILESCN(Cc1cccs1)c1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C15H14FNO2S/c1-17(10-13-3-2-8-20-13)14-6-5-12(16)9-11(14)4-7-15(18)19/h2-9H,10H2,1H3,(H,18,19)/b7-4+
InChIKeyRVQGDEDFHJYPGY-QPJJXVBHSA-N
MW291.35 g/mol
LogP3.62
Rot. Bonds5

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

(E)-3-[5-fluoro-2-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 43527797) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
PubChem CID43527797
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Name(E)-3-[5-fluoro-2-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
SMILESCN(Cc1cccs1)c1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C15H14FNO2S/c1-17(10-13-3-2-8-20-13)14-6-5-12(16)9-11(14)4-7-15(18)19/h2-9H,10H2,1H3,(H,18,19)/b7-4+
InChIKeyRVQGDEDFHJYPGY-QPJJXVBHSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.62
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 (E)-3-[5-fluoro-2-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid (CID 43527797) is (E)-3-[5-fluoro-2-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid is CN(Cc1cccs1)c1ccc(F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-fluoro-2-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is RVQGDEDFHJYPGY-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H14FNO2S/c1-17(10-13-3-2-8-20-13)14-6-5-12(16)9-11(14)4-7-15(18)19/h2-9H,10H2,1H3,(H,18,19)/b7-4+.
What are the key properties of (E)-3-[5-fluoro-2-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[5-fluoro-2-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 43527797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).