2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid

C17H19NO4S — CID 10688093

IUPAC2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCCOc1ccc(CSc2ncccc2C(=O)O)c(OCC)c1
InChIInChI=1S/C17H19NO4S/c1-3-21-13-8-7-12(15(10-13)22-4-2)11-23-16-14(17(19)20)6-5-9-18-16/h5-10H,3-4,11H2,1-2H3,(H,19,20)
InChIKeyRUTPUUBGMOVZFT-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.87
Rot. Bonds8

About 2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 10688093) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID10688093
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCCOc1ccc(CSc2ncccc2C(=O)O)c(OCC)c1
InChIInChI=1S/C17H19NO4S/c1-3-21-13-8-7-12(15(10-13)22-4-2)11-23-16-14(17(19)20)6-5-9-18-16/h5-10H,3-4,11H2,1-2H3,(H,19,20)
InChIKeyRUTPUUBGMOVZFT-UHFFFAOYSA-N
XLogP3.87
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-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

2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 10572066
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 43352306
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 43385187
2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 859340
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 43242335
2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 63992161
2-[(5-methyl-3-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 102880277
2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 107041002
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(dimethylamino)-4-pyridinyl]pyridine-3-carboxamide
CID 10836089
2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 43238191
2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 4249714

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 10688093) is 2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid is CCOc1ccc(CSc2ncccc2C(=O)O)c(OCC)c1.
What is the InChIKey of 2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is RUTPUUBGMOVZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-3-21-13-8-7-12(15(10-13)22-4-2)11-23-16-14(17(19)20)6-5-9-18-16/h5-10H,3-4,11H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 10688093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).