3-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid

C16H17NO2S — CID 76908167

IUPAC3-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)cc1)Cc1cccs1
InChIInChI=1S/C16H17NO2S/c1-17(12-15-3-2-10-20-15)11-14-6-4-13(5-7-14)8-9-16(18)19/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeyTULFDMNVOFVXKN-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.48
Rot. Bonds6

About 3-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid

3-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76908167) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76908167
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name3-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)cc1)Cc1cccs1
InChIInChI=1S/C16H17NO2S/c1-17(12-15-3-2-10-20-15)11-14-6-4-13(5-7-14)8-9-16(18)19/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeyTULFDMNVOFVXKN-UHFFFAOYSA-N
XLogP3.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.48
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-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76908167) is 3-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid is CN(Cc1ccc(C=CC(=O)O)cc1)Cc1cccs1.
What is the InChIKey of 3-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is TULFDMNVOFVXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-17(12-15-3-2-10-20-15)11-14-6-4-13(5-7-14)8-9-16(18)19/h2-10H,11-12H2,1H3,(H,18,19).
What are the key properties of 3-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 287.38 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).