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

C16H17NO2S — CID 76908228

IUPAC3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccsc1)Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C16H17NO2S/c1-17(10-13-8-9-20-12-13)11-15-5-3-2-4-14(15)6-7-16(18)19/h2-9,12H,10-11H2,1H3,(H,18,19)
InChIKeyWCIHOYBRVLBXSK-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.48
Rot. Bonds6

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

3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76908228) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76908228
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccsc1)Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C16H17NO2S/c1-17(10-13-8-9-20-12-13)11-15-5-3-2-4-14(15)6-7-16(18)19/h2-9,12H,10-11H2,1H3,(H,18,19)
InChIKeyWCIHOYBRVLBXSK-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

3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908263
(E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 94233054
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 76940528
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008
3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76981943
3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid
CID 79889953
3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 63069142
3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917680
2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid
CID 104824331
1-[methyl(thiophen-3-ylmethyl)amino]-3-phenylpropan-2-one
CID 62053360
(E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 114858148

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76908228) is 3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid is CN(Cc1ccsc1)Cc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is WCIHOYBRVLBXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-17(10-13-8-9-20-12-13)11-15-5-3-2-4-14(15)6-7-16(18)19/h2-9,12H,10-11H2,1H3,(H,18,19).
What are the key properties of 3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[2-[[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-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).