3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid

C15H14FNO2S — CID 76930869

IUPAC3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1cc(C=CC(=O)O)cs1)c1cccc(F)c1
InChIInChI=1S/C15H14FNO2S/c1-17(13-4-2-3-12(16)8-13)9-14-7-11(10-20-14)5-6-15(18)19/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyKOKRXNNHKPBBRV-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.62
Rot. Bonds5

About 3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76930869) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76930869
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Name3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1cc(C=CC(=O)O)cs1)c1cccc(F)c1
InChIInChI=1S/C15H14FNO2S/c1-17(13-4-2-3-12(16)8-13)9-14-7-11(10-20-14)5-6-15(18)19/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyKOKRXNNHKPBBRV-UHFFFAOYSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.62
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

5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid
CID 55183444
3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid
CID 76999912
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918697
3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid
CID 76930880
3-[5-[[ethyl(thiophen-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918900
3-[5-[(N-ethyl-4-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76930986
3-[5-[[methyl(2-methylpropylsulfonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77045155
(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 103190755
(E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107203704
3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918815
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918722
3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76953578

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid (CID 76930869) is 3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid is CN(Cc1cc(C=CC(=O)O)cs1)c1cccc(F)c1.
What is the InChIKey of 3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is KOKRXNNHKPBBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c1-17(13-4-2-3-12(16)8-13)9-14-7-11(10-20-14)5-6-15(18)19/h2-8,10H,9H2,1H3,(H,18,19).
What are the key properties of 3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76930869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).