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

C14H15NO3S — CID 76918273

IUPAC3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1ccco1)Cc1sccc1C=CC(=O)O
InChIInChI=1S/C14H15NO3S/c1-15(9-12-3-2-7-18-12)10-13-11(6-8-19-13)4-5-14(16)17/h2-8H,9-10H2,1H3,(H,16,17)
InChIKeyCKMLCUFUPRFWOL-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.07
Rot. Bonds6

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

3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918273) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918273
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1ccco1)Cc1sccc1C=CC(=O)O
InChIInChI=1S/C14H15NO3S/c1-15(9-12-3-2-7-18-12)10-13-11(6-8-19-13)4-5-14(16)17/h2-8H,9-10H2,1H3,(H,16,17)
InChIKeyCKMLCUFUPRFWOL-UHFFFAOYSA-N
XLogP3.07
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.07
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-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917680
3-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908318
3-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918069
3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917933
3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918193
3-[2-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017847
3-[2-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917921
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
(E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid
CID 39242195
(Z)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid
CID 91989672
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-methylmethanamine;hydrochloride
CID 3028206
3-[2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 79315416

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918273) is 3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CN(Cc1ccco1)Cc1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is CKMLCUFUPRFWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-15(9-12-3-2-7-18-12)10-13-11(6-8-19-13)4-5-14(16)17/h2-8H,9-10H2,1H3,(H,16,17).
What are the key properties of 3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 277.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).