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

C16H16FNO2S — CID 76908263

IUPAC3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccsc1)Cc1ccc(F)c(C=CC(=O)O)c1
InChIInChI=1S/C16H16FNO2S/c1-18(10-13-6-7-21-11-13)9-12-2-4-15(17)14(8-12)3-5-16(19)20/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyYLWVUYINQXLMPJ-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.62
Rot. Bonds6

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

3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76908263) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76908263
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccsc1)Cc1ccc(F)c(C=CC(=O)O)c1
InChIInChI=1S/C16H16FNO2S/c1-18(10-13-6-7-21-11-13)9-12-2-4-15(17)14(8-12)3-5-16(19)20/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyYLWVUYINQXLMPJ-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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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Related Compounds

3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 54974830
3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908228
(E)-3-[5-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 114858150
(E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 114858148
4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 76940528
(E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 109375424
3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid
CID 79889953
(E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699473
3-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918069
(E)-3-[2-fluoro-5-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233124
(E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 109375583
methyl 4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 75438413

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76908263) is 3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid is CN(Cc1ccsc1)Cc1ccc(F)c(C=CC(=O)O)c1.
What is the InChIKey of 3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is YLWVUYINQXLMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-18(10-13-6-7-21-11-13)9-12-2-4-15(17)14(8-12)3-5-16(19)20/h2-8,11H,9-10H2,1H3,(H,19,20).
What are the key properties of 3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).