3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

C14H21NO3S — CID 76917936

IUPAC3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)N(CCCO)Cc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C14H21NO3S/c1-11(2)15(8-3-9-16)10-13-5-4-12(19-13)6-7-14(17)18/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyQCMFTQDZJLWVJJ-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.44
Rot. Bonds8

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

3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76917936) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76917936
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)N(CCCO)Cc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C14H21NO3S/c1-11(2)15(8-3-9-16)10-13-5-4-12(19-13)6-7-14(17)18/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyQCMFTQDZJLWVJJ-UHFFFAOYSA-N
XLogP2.44
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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': '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(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918519
(E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 55142241
5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carbohydrazide
CID 63578253
3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917795
(E)-N-(3-hydroxypropyl)-3-(5-methylthiophen-2-yl)-N-propan-2-ylprop-2-enamide
CID 54916473
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917975
3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918199
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237
3-[5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917723
3-[5-[[methyl-(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917834
(E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 94231067

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 76917936) is 3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is CC(C)N(CCCO)Cc1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is QCMFTQDZJLWVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-11(2)15(8-3-9-16)10-13-5-4-12(19-13)6-7-14(17)18/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76917936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).