(E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid

C13H15NO5S — CID 81219453

IUPAC(E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)N2CCOC(CO)C2)s1
InChIInChI=1S/C13H15NO5S/c15-8-9-7-14(5-6-19-9)13(18)11-3-1-10(20-11)2-4-12(16)17/h1-4,9,15H,5-8H2,(H,16,17)/b4-2+
InChIKeyKSTCQXJVBOAVIH-DUXPYHPUSA-N
MW297.33 g/mol
LogP0.68
Rot. Bonds4

About (E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 81219453) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is (E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID81219453
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name(E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)N2CCOC(CO)C2)s1
InChIInChI=1S/C13H15NO5S/c15-8-9-7-14(5-6-19-9)13(18)11-3-1-10(20-11)2-4-12(16)17/h1-4,9,15H,5-8H2,(H,16,17)/b4-2+
InChIKeyKSTCQXJVBOAVIH-DUXPYHPUSA-N
XLogP0.68
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 102935373
(E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 112628119
(E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 94231025
[2-(chloromethyl)morpholin-4-yl]-(5-chlorothiophen-2-yl)methanone
CID 81210583
(E)-4-[2-(hydroxymethyl)morpholin-4-yl]-4-oxobut-2-enoic acid
CID 81203259
[2-(hydroxymethyl)morpholin-4-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 103804091
[2-(bromomethyl)morpholin-4-yl]-(5-bromothiophen-2-yl)methanone
CID 81211705
3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 77109995
2-[2-(hydroxymethyl)morpholine-4-carbonyl]-3,6-dimethylbenzoic acid
CID 103429192
2-[4-(5-ethylthiophene-2-carbonyl)morpholin-2-yl]acetic acid
CID 66421949
3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 76981043
(2-benzylmorpholin-4-yl)-(5-chlorothiophen-2-yl)methanone
CID 71801610

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid (CID 81219453) is (E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)N2CCOC(CO)C2)s1.
What is the InChIKey of (E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is KSTCQXJVBOAVIH-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-8-9-7-14(5-6-19-9)13(18)11-3-1-10(20-11)2-4-12(16)17/h1-4,9,15H,5-8H2,(H,16,17)/b4-2+.
What are the key properties of (E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 297.33 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81219453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).