3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

C15H19NO3S — CID 76917766

IUPAC3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CN2CCCCCCC2=O)s1
InChIInChI=1S/C15H19NO3S/c17-14-5-3-1-2-4-10-16(14)11-13-7-6-12(20-13)8-9-15(18)19/h6-9H,1-5,10-11H2,(H,18,19)
InChIKeyJASNOQGXDHAKRL-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.14
Rot. Bonds4

About 3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76917766) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76917766
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CN2CCCCCCC2=O)s1
InChIInChI=1S/C15H19NO3S/c17-14-5-3-1-2-4-10-16(14)11-13-7-6-12(20-13)8-9-15(18)19/h6-9H,1-5,10-11H2,(H,18,19)
InChIKeyJASNOQGXDHAKRL-UHFFFAOYSA-N
XLogP3.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.14
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-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918672
(E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 82750265
3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 79700783
(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
3-[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76986836
3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76906713
3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77016538
3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76974865
3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917693
(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375484
3-[5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918356

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (CID 76917766) is 3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CN2CCCCCCC2=O)s1.
What is the InChIKey of 3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is JASNOQGXDHAKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-14-5-3-1-2-4-10-16(14)11-13-7-6-12(20-13)8-9-15(18)19/h6-9H,1-5,10-11H2,(H,18,19).
What are the key properties of 3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 293.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76917766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).