3-[2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid

C17H19NO2S — CID 76917793

IUPAC3-[2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1ccc(CN(C)Cc2sccc2C=CC(=O)O)cc1
InChIInChI=1S/C17H19NO2S/c1-13-3-5-14(6-4-13)11-18(2)12-16-15(9-10-21-16)7-8-17(19)20/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyXELMTNHAUVCPQP-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.79
Rot. Bonds6

About 3-[2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76917793) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-[2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76917793
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name3-[2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1ccc(CN(C)Cc2sccc2C=CC(=O)O)cc1
InChIInChI=1S/C17H19NO2S/c1-13-3-5-14(6-4-13)11-18(2)12-16-15(9-10-21-16)7-8-17(19)20/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyXELMTNHAUVCPQP-UHFFFAOYSA-N
XLogP3.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]thiophen-3-yl]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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76917793) is 3-[2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid is Cc1ccc(CN(C)Cc2sccc2C=CC(=O)O)cc1.
What is the InChIKey of 3-[2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is XELMTNHAUVCPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-13-3-5-14(6-4-13)11-18(2)12-16-15(9-10-21-16)7-8-17(19)20/h3-10H,11-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 301.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76917793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).