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

C16H17NO2S — CID 76936139

IUPAC3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N(C)Cc1cccs1
InChIInChI=1S/C16H17NO2S/c1-12-10-13(6-8-16(18)19)5-7-15(12)17(2)11-14-4-3-9-20-14/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyZNNHILSKSNVJCJ-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.79
Rot. Bonds5

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

3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 76936139) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
PubChem CID76936139
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N(C)Cc1cccs1
InChIInChI=1S/C16H17NO2S/c1-12-10-13(6-8-16(18)19)5-7-15(12)17(2)11-14-4-3-9-20-14/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyZNNHILSKSNVJCJ-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
CID 79489148
3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 76936221
3-[3-fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908168
3-[5-[[ethyl(thiophen-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918900
3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid
CID 76931011
(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 81057863
(E)-3-(4-methylphenyl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide
CID 31837807
3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 82801404
(E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid
CID 82742260
3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76907780
2-chloro-4-N,5-dimethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 113334196
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 67516260

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid (CID 76936139) is 3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1N(C)Cc1cccs1.
What is the InChIKey of 3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is ZNNHILSKSNVJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-12-10-13(6-8-16(18)19)5-7-15(12)17(2)11-14-4-3-9-20-14/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 287.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76936139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).