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

C13H14BrNO4S — CID 78980259

IUPAC4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCSCC2C(=O)O)cc1Br
InChIInChI=1S/C13H14BrNO4S/c1-19-11-3-2-8(6-9(11)14)12(16)15-4-5-20-7-10(15)13(17)18/h2-3,6,10H,4-5,7H2,1H3,(H,17,18)
InChIKeyVSZFEGZEPUWNGW-UHFFFAOYSA-N
MW360.23 g/mol
LogP2.10
Rot. Bonds3

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

4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid (PubChem CID 78980259) has the molecular formula C13H14BrNO4S and a molecular weight of 360.23 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid
PubChem CID78980259
Molecular FormulaC13H14BrNO4S
Molecular Weight360.23 g/mol
Exact Mass358.98
IUPAC Name4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCSCC2C(=O)O)cc1Br
InChIInChI=1S/C13H14BrNO4S/c1-19-11-3-2-8(6-9(11)14)12(16)15-4-5-20-7-10(15)13(17)18/h2-3,6,10H,4-5,7H2,1H3,(H,17,18)
InChIKeyVSZFEGZEPUWNGW-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

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Related Compounds

4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901340
(2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714587
4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid
CID 82901000
1-(3-bromo-4-methoxybenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 60710234
4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979585
4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979434
1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 77041871
(3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705661
4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 82904926
(3-bromo-4-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705366
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid (CID 78980259) is 4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid is COc1ccc(C(=O)N2CCSCC2C(=O)O)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is VSZFEGZEPUWNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4S/c1-19-11-3-2-8(6-9(11)14)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-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid?
4-(3-bromo-4-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-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78980259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).