(E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid

C16H21NO2S — CID 82750265

IUPAC(E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CN2CCC3CCCCC32)s1
InChIInChI=1S/C16H21NO2S/c18-16(19)8-7-13-5-6-14(20-13)11-17-10-9-12-3-1-2-4-15(12)17/h5-8,12,15H,1-4,9-11H2,(H,18,19)/b8-7+
InChIKeyHTQDEVLOYWAOME-BQYQJAHWSA-N
MW291.42 g/mol
LogP3.61
Rot. Bonds4

About (E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 82750265) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID82750265
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CN2CCC3CCCCC32)s1
InChIInChI=1S/C16H21NO2S/c18-16(19)8-7-13-5-6-14(20-13)11-17-10-9-12-3-1-2-4-15(12)17/h5-8,12,15H,1-4,9-11H2,(H,18,19)/b8-7+
InChIKeyHTQDEVLOYWAOME-BQYQJAHWSA-N
XLogP3.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.61
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

3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917693
3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917766
3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76986836
3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76927644
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917975
3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76974865
3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77016538
3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77111223
3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917795
(E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 55127568
3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033969
N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine
CID 107556037

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid (CID 82750265) is (E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(CN2CCC3CCCCC32)s1.
What is the InChIKey of (E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is HTQDEVLOYWAOME-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H21NO2S/c18-16(19)8-7-13-5-6-14(20-13)11-17-10-9-12-3-1-2-4-15(12)17/h5-8,12,15H,1-4,9-11H2,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 291.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 82750265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).