3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid

C16H17NO3S — CID 76918378

IUPAC3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(C)c1cccc(OCc2ccc(C=CC(=O)O)s2)c1
InChIInChI=1S/C16H17NO3S/c1-17(2)12-4-3-5-13(10-12)20-11-15-7-6-14(21-15)8-9-16(18)19/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyMGVNDHOAIOUAIT-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.49
Rot. Bonds6

About 3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76918378) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76918378
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(C)c1cccc(OCc2ccc(C=CC(=O)O)s2)c1
InChIInChI=1S/C16H17NO3S/c1-17(2)12-4-3-5-13(10-12)20-11-15-7-6-14(21-15)8-9-16(18)19/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyMGVNDHOAIOUAIT-UHFFFAOYSA-N
XLogP3.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.49
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-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917870
(E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid
CID 62343701
3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918308
3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918116
3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918172
(E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid
CID 80638679
5-[[3-(dimethylamino)phenoxy]methyl]-1,3-oxazole-4-carboxylic acid
CID 82090735
3-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid
CID 77056893
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519
(E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid
CID 82007289
3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917795

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid (CID 76918378) is 3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid is CN(C)c1cccc(OCc2ccc(C=CC(=O)O)s2)c1.
What is the InChIKey of 3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is MGVNDHOAIOUAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-17(2)12-4-3-5-13(10-12)20-11-15-7-6-14(21-15)8-9-16(18)19/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76918378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).