2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid

C15H14BrNO4S — CID 10572066

IUPAC2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCOc1cc(OC)c(CSc2ncccc2C(=O)O)cc1Br
InChIInChI=1S/C15H14BrNO4S/c1-20-12-7-13(21-2)11(16)6-9(12)8-22-14-10(15(18)19)4-3-5-17-14/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyXRWRBTVDSZDZFP-UHFFFAOYSA-N
MW384.25 g/mol
LogP3.85
Rot. Bonds6

About 2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 10572066) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is 2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID10572066
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Name2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCOc1cc(OC)c(CSc2ncccc2C(=O)O)cc1Br
InChIInChI=1S/C15H14BrNO4S/c1-20-12-7-13(21-2)11(16)6-9(12)8-22-14-10(15(18)19)4-3-5-17-14/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyXRWRBTVDSZDZFP-UHFFFAOYSA-N
XLogP3.85
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 43385187
2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 859340
2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 10688093
2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 4249714
2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 63992161
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid
CID 79407875
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 43352306
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 43242335
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid
CID 112587932
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 102765830

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 10572066) is 2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid is COc1cc(OC)c(CSc2ncccc2C(=O)O)cc1Br.
What is the InChIKey of 2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is XRWRBTVDSZDZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-20-12-7-13(21-2)11(16)6-9(12)8-22-14-10(15(18)19)4-3-5-17-14/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 384.25 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 10572066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).