methyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate

C14H13ClN2O2S — CID 106903905

IUPACmethyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CSc2cc(Cl)ccc2N)n1
InChIInChI=1S/C14H13ClN2O2S/c1-19-14(18)12-4-2-3-10(17-12)8-20-13-7-9(15)5-6-11(13)16/h2-7H,8,16H2,1H3
InChIKeyIGFHCENXATWDKR-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.40
Rot. Bonds4

About methyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate

methyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate (PubChem CID 106903905) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is methyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate
PubChem CID106903905
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Namemethyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CSc2cc(Cl)ccc2N)n1
InChIInChI=1S/C14H13ClN2O2S/c1-19-14(18)12-4-2-3-10(17-12)8-20-13-7-9(15)5-6-11(13)16/h2-7H,8,16H2,1H3
InChIKeyIGFHCENXATWDKR-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'}

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Related Compounds

methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate
CID 106903876
methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate
CID 106903901
6-[(2-amino-5-methoxyphenyl)sulfanylmethyl]pyridine-2-carbohydrazide
CID 106909719
methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79528501
methyl 6-(methylsulfanylmethylsulfanylmethyl)pyridine-2-carboxylate
CID 175489216
methyl 6-(iodomethyl)pyridine-2-carboxylate
CID 66524325
methyl 6-[[4-chloro-2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate
CID 155153757
methyl 6-(methoxymethyl)pyridine-2-carboxylate
CID 58850086
methyl 6-(2-hydroxyethyl)pyridine-2-carboxylate
CID 55267203
methyl 6-ethylpyridine-2-carboxylate;propane
CID 142320367
6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903508
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate (CID 106903905) is methyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate is COC(=O)c1cccc(CSc2cc(Cl)ccc2N)n1.
What is the InChIKey of methyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate?
The InChIKey is IGFHCENXATWDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-19-14(18)12-4-2-3-10(17-12)8-20-13-7-9(15)5-6-11(13)16/h2-7H,8,16H2,1H3.
What are the key properties of methyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate?
methyl 6-[(2-amino-5-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-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate is sourced from PubChem (CID 106903905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).