methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate

C14H13ClN2O2S — CID 106903876

IUPACmethyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CSc2ccc(N)cc2Cl)n1
InChIInChI=1S/C14H13ClN2O2S/c1-19-14(18)12-4-2-3-10(17-12)8-20-13-6-5-9(16)7-11(13)15/h2-7H,8,16H2,1H3
InChIKeyWJYKATGFOSSFDW-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.40
Rot. Bonds4

About methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate

methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate (PubChem CID 106903876) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate
PubChem CID106903876
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Namemethyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CSc2ccc(N)cc2Cl)n1
InChIInChI=1S/C14H13ClN2O2S/c1-19-14(18)12-4-2-3-10(17-12)8-20-13-6-5-9(16)7-11(13)15/h2-7H,8,16H2,1H3
InChIKeyWJYKATGFOSSFDW-UHFFFAOYSA-N
XLogP3.40
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate 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

6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903508
methyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate
CID 106903905
methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate
CID 106903901
6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903581
methyl 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 43305184
3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline
CID 19814400
methyl 6-(methylsulfanylmethylsulfanylmethyl)pyridine-2-carboxylate
CID 175489216
methyl 6-(iodomethyl)pyridine-2-carboxylate
CID 66524325
methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate
CID 79133291
6-[(2-amino-5-methoxyphenyl)sulfanylmethyl]pyridine-2-carbohydrazide
CID 106909719
methyl 6-(2-hydroxyethyl)pyridine-2-carboxylate
CID 55267203
methyl 6-(methoxymethyl)pyridine-2-carboxylate
CID 58850086

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate (CID 106903876) is methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate is COC(=O)c1cccc(CSc2ccc(N)cc2Cl)n1.
What is the InChIKey of methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate?
The InChIKey is WJYKATGFOSSFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-19-14(18)12-4-2-3-10(17-12)8-20-13-6-5-9(16)7-11(13)15/h2-7H,8,16H2,1H3.
What are the key properties of methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate?
methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate has a molecular weight of 308.79 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate is sourced from PubChem (CID 106903876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).