4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid

C13H14BrNO4S — CID 82901340

IUPAC4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid
SMILESCOc1cc(Br)ccc1C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C13H14BrNO4S/c1-19-11-6-8(14)2-3-9(11)12(16)15-4-5-20-7-10(15)13(17)18/h2-3,6,10H,4-5,7H2,1H3,(H,17,18)
InChIKeyNTSMDBVBLVDVOI-UHFFFAOYSA-N
MW360.23 g/mol
LogP2.10
Rot. Bonds3

About 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid

4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid (PubChem CID 82901340) has the molecular formula C13H14BrNO4S and a molecular weight of 360.23 g/mol. Its IUPAC name is 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid
PubChem CID82901340
Molecular FormulaC13H14BrNO4S
Molecular Weight360.23 g/mol
Exact Mass358.98
IUPAC Name4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid
SMILESCOc1cc(Br)ccc1C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C13H14BrNO4S/c1-19-11-6-8(14)2-3-9(11)12(16)15-4-5-20-7-10(15)13(17)18/h2-3,6,10H,4-5,7H2,1H3,(H,17,18)
InChIKeyNTSMDBVBLVDVOI-UHFFFAOYSA-N
XLogP2.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 113295957
4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile
CID 122134535
4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 78980259
4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979585
4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901491
4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 82904926
1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid
CID 115368654
4-(4-chloro-2-hydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901277
(4-bromo-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 78987496
4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid
CID 114037179
4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid
CID 78980529
(4-bromo-2-methoxyphenyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 79005801

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid (CID 82901340) is 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid is COc1cc(Br)ccc1C(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is NTSMDBVBLVDVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4S/c1-19-11-6-8(14)2-3-9(11)12(16)15-4-5-20-7-10(15)13(17)18/h2-3,6,10H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid?
4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 360.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82901340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).