3-[2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid

C16H17NO2S — CID 76909800

IUPAC3-[2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
SMILESCC(c1cccs1)N(C)c1ccccc1C=CC(=O)O
InChIInChI=1S/C16H17NO2S/c1-12(15-8-5-11-20-15)17(2)14-7-4-3-6-13(14)9-10-16(18)19/h3-12H,1-2H3,(H,18,19)
InChIKeyDDWNKAMNIPQNDC-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.04
Rot. Bonds5

About 3-[2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid

3-[2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 76909800) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
PubChem CID76909800
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name3-[2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
SMILESCC(c1cccs1)N(C)c1ccccc1C=CC(=O)O
InChIInChI=1S/C16H17NO2S/c1-12(15-8-5-11-20-15)17(2)14-7-4-3-6-13(14)9-10-16(18)19/h3-12H,1-2H3,(H,18,19)
InChIKeyDDWNKAMNIPQNDC-UHFFFAOYSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.04
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-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid (CID 76909800) is 3-[2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid is CC(c1cccs1)N(C)c1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is DDWNKAMNIPQNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-12(15-8-5-11-20-15)17(2)14-7-4-3-6-13(14)9-10-16(18)19/h3-12H,1-2H3,(H,18,19).
What are the key properties of 3-[2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid?
3-[2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 287.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76909800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).