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

C13H15NO4S — CID 79691753

IUPAC3-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(C(=O)NC2CCCOC2)cs1
InChIInChI=1S/C13H15NO4S/c15-12(16)4-3-11-6-9(8-19-11)13(17)14-10-2-1-5-18-7-10/h3-4,6,8,10H,1-2,5,7H2,(H,14,17)(H,15,16)
InChIKeyNLUURBGRLVYQAY-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.75
Rot. Bonds4

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

3-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 79691753) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID79691753
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(C(=O)NC2CCCOC2)cs1
InChIInChI=1S/C13H15NO4S/c15-12(16)4-3-11-6-9(8-19-11)13(17)14-10-2-1-5-18-7-10/h3-4,6,8,10H,1-2,5,7H2,(H,14,17)(H,15,16)
InChIKeyNLUURBGRLVYQAY-UHFFFAOYSA-N
XLogP1.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.75
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-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691181
3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692290
3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79683844
3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692507
3-[4-[(2-ethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690977
3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77073001
3,5-dihydroxy-N-(oxan-3-yl)benzamide
CID 103941335
N-(oxolan-3-yl)-5-sulfamoylthiophene-3-carboxamide
CID 80715507
5-tert-butyl-N-[(3R)-oxolan-3-yl]thiophene-3-carboxamide
CID 140901140
3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691939
3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79684255

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 79691753) is 3-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1cc(C(=O)NC2CCCOC2)cs1.
What is the InChIKey of 3-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is NLUURBGRLVYQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-12(16)4-3-11-6-9(8-19-11)13(17)14-10-2-1-5-18-7-10/h3-4,6,8,10H,1-2,5,7H2,(H,14,17)(H,15,16).
What are the key properties of 3-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
3-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79691753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).