3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

C14H17NO4S — CID 79683844

IUPAC3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(NC(=O)c1csc(C=CC(=O)O)c1)C1CCCO1
InChIInChI=1S/C14H17NO4S/c1-9(12-3-2-6-19-12)15-14(18)10-7-11(20-8-10)4-5-13(16)17/h4-5,7-9,12H,2-3,6H2,1H3,(H,15,18)(H,16,17)
InChIKeyCJWBLLUETMRQCB-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.14
Rot. Bonds5

About 3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79683844) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79683844
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(NC(=O)c1csc(C=CC(=O)O)c1)C1CCCO1
InChIInChI=1S/C14H17NO4S/c1-9(12-3-2-6-19-12)15-14(18)10-7-11(20-8-10)4-5-13(16)17/h4-5,7-9,12H,2-3,6H2,1H3,(H,15,18)(H,16,17)
InChIKeyCJWBLLUETMRQCB-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

5-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiophene-3-carboxamide
CID 1247088
N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]-5-propan-2-ylthiophene-3-carboxamide
CID 29037742
N-[1-(oxolan-2-yl)ethyl]-5-propylthiophene-3-carboxamide
CID 6469294
5-(3-aminoprop-1-ynyl)-N-[1-(oxolan-2-yl)ethyl]thiophene-3-carboxamide
CID 79696596
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-[6-[1-(oxolan-2-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978832
3,5-dimethyl-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]benzamide
CID 27233431
(E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-2-enoic acid
CID 43533859
N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]thiophene-3-carboxamide
CID 35235171
5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]thiophene-2,5-dicarboxamide
CID 98786018
3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691741

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79683844) is 3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is CC(NC(=O)c1csc(C=CC(=O)O)c1)C1CCCO1.
What is the InChIKey of 3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is CJWBLLUETMRQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-9(12-3-2-6-19-12)15-14(18)10-7-11(20-8-10)4-5-13(16)17/h4-5,7-9,12H,2-3,6H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[1-(oxolan-2-yl)ethylcarbamoyl]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-[1-(oxolan-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79683844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).