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

C16H17NO2S — CID 76904145

IUPAC3-[2-[ethyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
SMILESCCN(Cc1cccs1)c1ccccc1C=CC(=O)O
InChIInChI=1S/C16H17NO2S/c1-2-17(12-14-7-5-11-20-14)15-8-4-3-6-13(15)9-10-16(18)19/h3-11H,2,12H2,1H3,(H,18,19)
InChIKeyWZZLJGKURICXGH-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.87
Rot. Bonds6

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

3-[2-[ethyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 76904145) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[2-[ethyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[ethyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
PubChem CID76904145
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name3-[2-[ethyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
SMILESCCN(Cc1cccs1)c1ccccc1C=CC(=O)O
InChIInChI=1S/C16H17NO2S/c1-2-17(12-14-7-5-11-20-14)15-8-4-3-6-13(15)9-10-16(18)19/h3-11H,2,12H2,1H3,(H,18,19)
InChIKeyWZZLJGKURICXGH-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
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-[2-[ethyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[ethyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid (CID 76904145) is 3-[2-[ethyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[ethyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[ethyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid is CCN(Cc1cccs1)c1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[ethyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is WZZLJGKURICXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-2-17(12-14-7-5-11-20-14)15-8-4-3-6-13(15)9-10-16(18)19/h3-11H,2,12H2,1H3,(H,18,19).
What are the key properties of 3-[2-[ethyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
3-[2-[ethyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 287.38 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[ethyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76904145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).