3-[4-(2,5-dimethylmorpholine-4-carbonyl)thiophen-2-yl]prop-2-enoic acid

C14H17NO4S — CID 79683847

IUPAC3-[4-(2,5-dimethylmorpholine-4-carbonyl)thiophen-2-yl]prop-2-enoic acid
SMILESCC1CN(C(=O)c2csc(C=CC(=O)O)c2)C(C)CO1
InChIInChI=1S/C14H17NO4S/c1-9-7-19-10(2)6-15(9)14(18)11-5-12(20-8-11)3-4-13(16)17/h3-5,8-10H,6-7H2,1-2H3,(H,16,17)
InChIKeyYPLXKTXCZBAGGH-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.10
Rot. Bonds3

About 3-[4-(2,5-dimethylmorpholine-4-carbonyl)thiophen-2-yl]prop-2-enoic acid

3-[4-(2,5-dimethylmorpholine-4-carbonyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 79683847) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylmorpholine-4-carbonyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2,5-dimethylmorpholine-4-carbonyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID79683847
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-[4-(2,5-dimethylmorpholine-4-carbonyl)thiophen-2-yl]prop-2-enoic acid
SMILESCC1CN(C(=O)c2csc(C=CC(=O)O)c2)C(C)CO1
InChIInChI=1S/C14H17NO4S/c1-9-7-19-10(2)6-15(9)14(18)11-5-12(20-8-11)3-4-13(16)17/h3-5,8-10H,6-7H2,1-2H3,(H,16,17)
InChIKeyYPLXKTXCZBAGGH-UHFFFAOYSA-N
XLogP2.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5-bromothiophen-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 43424620
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2,5-dimethylmorpholin-4-yl)methanone
CID 79684258
3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79684732
(E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 83220335
3-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79690100
3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 79692653
(3-bromo-5-methylphenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 104851930
(2,5-dimethylmorpholin-4-yl)-(3-iodophenyl)methanone
CID 47163087
(3-bromophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 43420926
(E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 115966682
(2,5-dimethylfuran-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 128927247
[3,5-difluoro-4-(methylamino)phenyl]-(2,5-dimethylmorpholin-4-yl)methanone
CID 63185405

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethylmorpholine-4-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2,5-dimethylmorpholine-4-carbonyl)thiophen-2-yl]prop-2-enoic acid (CID 79683847) is 3-[4-(2,5-dimethylmorpholine-4-carbonyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2,5-dimethylmorpholine-4-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2,5-dimethylmorpholine-4-carbonyl)thiophen-2-yl]prop-2-enoic acid is CC1CN(C(=O)c2csc(C=CC(=O)O)c2)C(C)CO1.
What is the InChIKey of 3-[4-(2,5-dimethylmorpholine-4-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is YPLXKTXCZBAGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-9-7-19-10(2)6-15(9)14(18)11-5-12(20-8-11)3-4-13(16)17/h3-5,8-10H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-(2,5-dimethylmorpholine-4-carbonyl)thiophen-2-yl]prop-2-enoic acid?
3-[4-(2,5-dimethylmorpholine-4-carbonyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 295.36 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylmorpholine-4-carbonyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79683847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).