4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid

C12H13BrN2O3S — CID 82904926

IUPAC4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
SMILESNc1ccc(Br)c(C(=O)N2CCSCC2C(=O)O)c1
InChIInChI=1S/C12H13BrN2O3S/c13-9-2-1-7(14)5-8(9)11(16)15-3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,14H2,(H,17,18)
InChIKeyCHXSTMDCDLGXCM-UHFFFAOYSA-N
MW345.22 g/mol
LogP1.67
Rot. Bonds2

About 4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid

4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid (PubChem CID 82904926) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is 4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
PubChem CID82904926
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
SMILESNc1ccc(Br)c(C(=O)N2CCSCC2C(=O)O)c1
InChIInChI=1S/C12H13BrN2O3S/c13-9-2-1-7(14)5-8(9)11(16)15-3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,14H2,(H,17,18)
InChIKeyCHXSTMDCDLGXCM-UHFFFAOYSA-N
XLogP1.67
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979585
(2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 113281253
(2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 115297354
4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid
CID 114037179
4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901491
4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901340
4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979560
4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid
CID 78980529
4-(4-chloro-2-hydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901277
4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 78980259
ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate
CID 61111666
(2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 81002713

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid (CID 82904926) is 4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid is Nc1ccc(Br)c(C(=O)N2CCSCC2C(=O)O)c1.
What is the InChIKey of 4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is CHXSTMDCDLGXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c13-9-2-1-7(14)5-8(9)11(16)15-3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,14H2,(H,17,18).
What are the key properties of 4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid?
4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 345.22 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).