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

C17H19NO2S — CID 79489148

IUPAC3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N(C)CCc1cccs1
InChIInChI=1S/C17H19NO2S/c1-13-12-14(6-8-17(19)20)5-7-16(13)18(2)10-9-15-4-3-11-21-15/h3-8,11-12H,9-10H2,1-2H3,(H,19,20)
InChIKeyPHJOXHKBCPCRAO-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.83
Rot. Bonds6

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

3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 79489148) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
PubChem CID79489148
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N(C)CCc1cccs1
InChIInChI=1S/C17H19NO2S/c1-13-12-14(6-8-17(19)20)5-7-16(13)18(2)10-9-15-4-3-11-21-15/h3-8,11-12H,9-10H2,1-2H3,(H,19,20)
InChIKeyPHJOXHKBCPCRAO-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
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'}

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Related Compounds

3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 76936139
4-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 79487821
(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 81057863
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-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 79489144
3-[5-[[ethyl(thiophen-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918900
5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 63773831
3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid
CID 76931011
4-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzamide
CID 79475551
(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
CID 55226773
(E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid
CID 82742260

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid (CID 79489148) is 3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1N(C)CCc1cccs1.
What is the InChIKey of 3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is PHJOXHKBCPCRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-13-12-14(6-8-17(19)20)5-7-16(13)18(2)10-9-15-4-3-11-21-15/h3-8,11-12H,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid?
3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 301.41 g/mol, XLogP of 3.83, 6 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(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79489148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).