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

C17H19NO2S — CID 76909300

IUPAC3-[4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCN(Cc1ccc(C=CC(=O)O)cc1)Cc1cccs1
InChIInChI=1S/C17H19NO2S/c1-2-18(13-16-4-3-11-21-16)12-15-7-5-14(6-8-15)9-10-17(19)20/h3-11H,2,12-13H2,1H3,(H,19,20)
InChIKeyXKFXDHKMWYPIQK-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.87
Rot. Bonds7

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

3-[4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76909300) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-[4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76909300
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name3-[4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCN(Cc1ccc(C=CC(=O)O)cc1)Cc1cccs1
InChIInChI=1S/C17H19NO2S/c1-2-18(13-16-4-3-11-21-16)12-15-7-5-14(6-8-15)9-10-17(19)20/h3-11H,2,12-13H2,1H3,(H,19,20)
InChIKeyXKFXDHKMWYPIQK-UHFFFAOYSA-N
XLogP3.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.87
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-[[ethyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76909300) is 3-[4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid is CCN(Cc1ccc(C=CC(=O)O)cc1)Cc1cccs1.
What is the InChIKey of 3-[4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is XKFXDHKMWYPIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-2-18(13-16-4-3-11-21-16)12-15-7-5-14(6-8-15)9-10-17(19)20/h3-11H,2,12-13H2,1H3,(H,19,20).
What are the key properties of 3-[4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 301.41 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76909300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).