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

C16H17NO2S — CID 76908229

IUPAC3-[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)cc1)Cc1ccsc1
InChIInChI=1S/C16H17NO2S/c1-17(11-15-8-9-20-12-15)10-14-4-2-13(3-5-14)6-7-16(18)19/h2-9,12H,10-11H2,1H3,(H,18,19)
InChIKeyFEACKLIQVMRVHI-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.48
Rot. Bonds6

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

3-[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76908229) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76908229
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name3-[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)cc1)Cc1ccsc1
InChIInChI=1S/C16H17NO2S/c1-17(11-15-8-9-20-12-15)10-14-4-2-13(3-5-14)6-7-16(18)19/h2-9,12H,10-11H2,1H3,(H,18,19)
InChIKeyFEACKLIQVMRVHI-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
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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Related Compounds

(E)-N-ethyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 67511313
1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260082
(Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine
CID 20841296
Thieno(3,2-c)pyridine, 4,5,6,7-tetrahydro-5-((2-fluorophenyl)methyl)-, (Z)-2-butenedioate (1:1)
CID 6446145
CID 15945761
CID 15945761
2-Thenylamine, N-(alpha-methylphenethyl)-, acetate, (+)-
CID 121570
Oxalic acid--1-benzyl-3-methyl-3-(thiophen-2-yl)pyrrolidine (1/1)
CID 3056245
Piperazine, 1-methyl-4-(3-phenyl-1-(2-thienyl)propyl)-, (Z)-2-butenedioate (1:2)
CID 6445714
Pyrrolidine, 1-methyl-3-(phenylmethyl)-3-(2-thienyl)-, (E)-2-butenedioate
CID 6447305
Benzenemethanamine, 2-((5-bromo-2-thienyl)thio)-N,N-dimethyl-, (Z)-2-butenedioate (1:1)
CID 6449345
Benzenemethanamine, N,N-dimethyl-2-(phenylthio)-, (Z)-2-butenedioate (1:1)
CID 6449734
Benzenemethanamine, N,N-diethyl-2-(phenylthio)-, (Z)-2-butenedioate (1:1)
CID 6449735

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76908229) is 3-[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid is CN(Cc1ccc(C=CC(=O)O)cc1)Cc1ccsc1.
What is the InChIKey of 3-[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is FEACKLIQVMRVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-17(11-15-8-9-20-12-15)10-14-4-2-13(3-5-14)6-7-16(18)19/h2-9,12H,10-11H2,1H3,(H,18,19).
What are the key properties of 3-[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 287.38 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).