4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid

C11H11BrN2O3S — CID 114037179

IUPAC4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1cccnc1Br
InChIInChI=1S/C11H11BrN2O3S/c12-9-7(2-1-3-13-9)10(15)14-4-5-18-6-8(14)11(16)17/h1-3,8H,4-6H2,(H,16,17)
InChIKeyQPIJMQACLRXVID-UHFFFAOYSA-N
MW331.19 g/mol
LogP1.49
Rot. Bonds2

About 4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid

4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 114037179) has the molecular formula C11H11BrN2O3S and a molecular weight of 331.19 g/mol. Its IUPAC name is 4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID114037179
Molecular FormulaC11H11BrN2O3S
Molecular Weight331.19 g/mol
Exact Mass329.97
IUPAC Name4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1cccnc1Br
InChIInChI=1S/C11H11BrN2O3S/c12-9-7(2-1-3-13-9)10(15)14-4-5-18-6-8(14)11(16)17/h1-3,8H,4-6H2,(H,16,17)
InChIKeyQPIJMQACLRXVID-UHFFFAOYSA-N
XLogP1.49
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979585
4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979560
4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 82901483
4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 82904926
4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid
CID 82903831
4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901491
4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901340
4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid
CID 78980529
4-(4-chloro-2-hydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901277
4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 78980377
4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82900694
3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid
CID 21255193

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid (CID 114037179) is 4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)c1cccnc1Br.
What is the InChIKey of 4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is QPIJMQACLRXVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3S/c12-9-7(2-1-3-13-9)10(15)14-4-5-18-6-8(14)11(16)17/h1-3,8H,4-6H2,(H,16,17).
What are the key properties of 4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid?
4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 331.19 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 114037179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).