3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid

C15H19NO3S — CID 77065371

IUPAC3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(CN2CCSCC2)c1
InChIInChI=1S/C15H19NO3S/c1-19-14-4-2-12(3-5-15(17)18)13(10-14)11-16-6-8-20-9-7-16/h2-5,10H,6-9,11H2,1H3,(H,17,18)
InChIKeyTUYACVKXYKGASM-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.34
Rot. Bonds5

About 3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid

3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 77065371) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID77065371
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(CN2CCSCC2)c1
InChIInChI=1S/C15H19NO3S/c1-19-14-4-2-12(3-5-15(17)18)13(10-14)11-16-6-8-20-9-7-16/h2-5,10H,6-9,11H2,1H3,(H,17,18)
InChIKeyTUYACVKXYKGASM-UHFFFAOYSA-N
XLogP2.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77065455
3-[4-methoxy-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]prop-2-enoic acid
CID 77065342
bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 86737178
3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
CID 77065452
3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 77065362
3-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 77065328
3-[4-methoxy-2-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77065316
(E)-3-[4-methoxy-2-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 65326665
3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77065394
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 77065435
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77065366

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid (CID 77065371) is 3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)c(CN2CCSCC2)c1.
What is the InChIKey of 3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is TUYACVKXYKGASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-19-14-4-2-12(3-5-15(17)18)13(10-14)11-16-6-8-20-9-7-16/h2-5,10H,6-9,11H2,1H3,(H,17,18).
What are the key properties of 3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid?
3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77065371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).