(E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

C13H19NO3S — CID 55142241

IUPAC(E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCOCCCN(C)Cc1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C13H19NO3S/c1-14(8-3-9-17-2)10-12-5-4-11(18-12)6-7-13(15)16/h4-7H,3,8-10H2,1-2H3,(H,15,16)/b7-6+
InChIKeyLORAYDTWZJYDKX-VOTSOKGWSA-N
MW269.37 g/mol
LogP2.31
Rot. Bonds8

About (E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 55142241) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID55142241
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCOCCCN(C)Cc1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C13H19NO3S/c1-14(8-3-9-17-2)10-12-5-4-11(18-12)6-7-13(15)16/h4-7H,3,8-10H2,1-2H3,(H,15,16)/b7-6+
InChIKeyLORAYDTWZJYDKX-VOTSOKGWSA-N
XLogP2.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918199
3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917795
3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76981943
3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 54971827
3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917936
3-[5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917922
3-[5-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907312
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917975
3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918519
3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917878
3-[5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917723

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 55142241) is (E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is COCCCN(C)Cc1ccc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is LORAYDTWZJYDKX-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-14(8-3-9-17-2)10-12-5-4-11(18-12)6-7-13(15)16/h4-7H,3,8-10H2,1-2H3,(H,15,16)/b7-6+.
What are the key properties of (E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 55142241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).