3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

C14H17NO4S — CID 79691181

IUPAC3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(C(=O)NCC2CCCCO2)cs1
InChIInChI=1S/C14H17NO4S/c16-13(17)5-4-12-7-10(9-20-12)14(18)15-8-11-3-1-2-6-19-11/h4-5,7,9,11H,1-3,6,8H2,(H,15,18)(H,16,17)
InChIKeyJHPNPYIMEHDYRI-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.14
Rot. Bonds5

About 3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 79691181) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID79691181
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(C(=O)NCC2CCCCO2)cs1
InChIInChI=1S/C14H17NO4S/c16-13(17)5-4-12-7-10(9-20-12)14(18)15-8-11-3-1-2-6-19-11/h4-5,7,9,11H,1-3,6,8H2,(H,15,18)(H,16,17)
InChIKeyJHPNPYIMEHDYRI-UHFFFAOYSA-N
XLogP2.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.14
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-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692105
3-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691753
5-ethyl-N-(oxolan-2-ylmethyl)thiophene-3-carboxamide
CID 17191153
4-(oxolan-2-ylmethylcarbamoyl)thiophene-2-sulfonyl chloride
CID 65368622
3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79683844
(E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525643
3-amino-N-(oxan-2-ylmethyl)benzamide
CID 55013985
(E)-N-[[(2S)-oxolan-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 896790
(E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 81178535
5-hydroxy-N-(oxan-2-ylmethyl)pyridine-3-carboxamide
CID 63860323
3-N-cyclopropyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109050678
3-[4-[methyl-(2-methylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690452

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 79691181) is 3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1cc(C(=O)NCC2CCCCO2)cs1.
What is the InChIKey of 3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is JHPNPYIMEHDYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-13(17)5-4-12-7-10(9-20-12)14(18)15-8-11-3-1-2-6-19-11/h4-5,7,9,11H,1-3,6,8H2,(H,15,18)(H,16,17).
What are the key properties of 3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 295.36 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79691181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).