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

C14H21NO3S — CID 107203704

IUPAC(E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(CCCCCO)Cc1cc(/C=C/C(=O)O)cs1
InChIInChI=1S/C14H21NO3S/c1-15(7-3-2-4-8-16)10-13-9-12(11-19-13)5-6-14(17)18/h5-6,9,11,16H,2-4,7-8,10H2,1H3,(H,17,18)/b6-5+
InChIKeyVEYIKXIOISDPQP-AATRIKPKSA-N
MW283.39 g/mol
LogP2.44
Rot. Bonds9

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

(E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 107203704) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is (E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID107203704
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name(E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(CCCCCO)Cc1cc(/C=C/C(=O)O)cs1
InChIInChI=1S/C14H21NO3S/c1-15(7-3-2-4-8-16)10-13-9-12(11-19-13)5-6-14(17)18/h5-6,9,11,16H,2-4,7-8,10H2,1H3,(H,17,18)/b6-5+
InChIKeyVEYIKXIOISDPQP-AATRIKPKSA-N
XLogP2.44
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 107203704) is (E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CN(CCCCCO)Cc1cc(/C=C/C(=O)O)cs1.
What is the InChIKey of (E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is VEYIKXIOISDPQP-AATRIKPKSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-15(7-3-2-4-8-16)10-13-9-12(11-19-13)5-6-14(17)18/h5-6,9,11,16H,2-4,7-8,10H2,1H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 107203704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).