(E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid

C14H17NO5S — CID 102935373

IUPAC(E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1CN(C(=O)c2ccc(/C=C/C(=O)O)s2)CC(CO)O1
InChIInChI=1S/C14H17NO5S/c1-9-6-15(7-10(8-16)20-9)14(19)12-4-2-11(21-12)3-5-13(17)18/h2-5,9-10,16H,6-8H2,1H3,(H,17,18)/b5-3+
InChIKeyMYZQGUZQDYXFKX-HWKANZROSA-N
MW311.36 g/mol
LogP1.07
Rot. Bonds4

About (E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 102935373) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID102935373
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1CN(C(=O)c2ccc(/C=C/C(=O)O)s2)CC(CO)O1
InChIInChI=1S/C14H17NO5S/c1-9-6-15(7-10(8-16)20-9)14(19)12-4-2-11(21-12)3-5-13(17)18/h2-5,9-10,16H,6-8H2,1H3,(H,17,18)/b5-3+
InChIKeyMYZQGUZQDYXFKX-HWKANZROSA-N
XLogP1.07
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.07
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)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 81219453
(E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one
CID 102934202
(E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 112628119
2-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]benzoic acid
CID 102932282
(4,5-dibromothiophen-2-yl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102932957
(5-ethyl-4-methylthiophen-2-yl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102934725
(5-amino-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102931471
(2,6-dimethylmorpholin-4-yl)-(5-ethylthiophen-2-yl)methanone
CID 25237007
(2,6-dimethylmorpholin-4-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 61074722
(5-chlorofuran-2-yl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102934136
[4-(chloromethyl)phenyl]-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102932344
(4-tert-butylphenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102934330

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid (CID 102935373) is (E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid is CC1CN(C(=O)c2ccc(/C=C/C(=O)O)s2)CC(CO)O1.
What is the InChIKey of (E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is MYZQGUZQDYXFKX-HWKANZROSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-9-6-15(7-10(8-16)20-9)14(19)12-4-2-11(21-12)3-5-13(17)18/h2-5,9-10,16H,6-8H2,1H3,(H,17,18)/b5-3+.
What are the key properties of (E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.07, 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)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102935373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).