4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid

C12H12BrNO4S — CID 126796045

IUPAC4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C=Cc2csc(Br)c2)CCO1
InChIInChI=1S/C12H12BrNO4S/c13-10-5-8(7-19-10)1-2-11(15)14-3-4-18-9(6-14)12(16)17/h1-2,5,7,9H,3-4,6H2,(H,16,17)
InChIKeyHLHFPXVROIYHIN-UHFFFAOYSA-N
MW346.20 g/mol
LogP1.84
Rot. Bonds3

About 4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid

4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid (PubChem CID 126796045) has the molecular formula C12H12BrNO4S and a molecular weight of 346.20 g/mol. Its IUPAC name is 4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid
PubChem CID126796045
Molecular FormulaC12H12BrNO4S
Molecular Weight346.20 g/mol
Exact Mass344.97
IUPAC Name4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C=Cc2csc(Br)c2)CCO1
InChIInChI=1S/C12H12BrNO4S/c13-10-5-8(7-19-10)1-2-11(15)14-3-4-18-9(6-14)12(16)17/h1-2,5,7,9H,3-4,6H2,(H,16,17)
InChIKeyHLHFPXVROIYHIN-UHFFFAOYSA-N
XLogP1.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 51.84
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

3-(5-bromothiophen-3-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 111561194
4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 129009152
(2R)-4-[(Z)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 129410663
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]morpholine-2-carboxylic acid
CID 126796027
4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126786570
4-[3-(2-fluorophenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 76918600
(2R)-4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]morpholine-2-carboxamide
CID 94371381
4-[2-(6-bromonaphthalen-2-yl)oxyacetyl]morpholine-2-carboxylic acid
CID 119238762
4-[3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoyl]morpholine-2-carboxamide
CID 76878572
4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126794452
4-acetylmorpholine-2-carboxylic acid
CID 20598078
4-[2-(5-bromothiophen-2-yl)propanoyl]morpholine-2-carboxylic acid
CID 119239784

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid (CID 126796045) is 4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)C=Cc2csc(Br)c2)CCO1.
What is the InChIKey of 4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid?
The InChIKey is HLHFPXVROIYHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4S/c13-10-5-8(7-19-10)1-2-11(15)14-3-4-18-9(6-14)12(16)17/h1-2,5,7,9H,3-4,6H2,(H,16,17).
What are the key properties of 4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid?
4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid has a molecular weight of 346.20 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-bromothiophen-3-yl)prop-2-enoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 126796045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).