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

C9H11NO2S — CID 79889953

IUPAC3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid
SMILESCN(C=CC(=O)O)Cc1ccsc1
InChIInChI=1S/C9H11NO2S/c1-10(4-2-9(11)12)6-8-3-5-13-7-8/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyXWWDREUEBSFWFA-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.78
Rot. Bonds4

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

3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid (PubChem CID 79889953) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid
PubChem CID79889953
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid
SMILESCN(C=CC(=O)O)Cc1ccsc1
InChIInChI=1S/C9H11NO2S/c1-10(4-2-9(11)12)6-8-3-5-13-7-8/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyXWWDREUEBSFWFA-UHFFFAOYSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.78
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

4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 76940528
3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid
CID 79889279
3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid
CID 79889362
2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid
CID 43527995
2-[methyl-[methyl(thiophen-3-ylmethyl)carbamoyl]amino]acetic acid
CID 43528522
3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908228
2-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 61328793
N,2,2-trimethyl-N-(thiophen-3-ylmethyl)propanamide
CID 39966816
3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908263
3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid
CID 55157709
3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 60986769
2,2,2-trifluoro-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 62733557

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid?
The IUPAC name of 3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid (CID 79889953) is 3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid.
What is the SMILES notation for 3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid?
The canonical SMILES for 3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid is CN(C=CC(=O)O)Cc1ccsc1.
What is the InChIKey of 3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid?
The InChIKey is XWWDREUEBSFWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-10(4-2-9(11)12)6-8-3-5-13-7-8/h2-5,7H,6H2,1H3,(H,11,12).
What are the key properties of 3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid?
3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid has a molecular weight of 197.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid is sourced from PubChem (CID 79889953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).