methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate

C13H9Cl2NO2S — CID 114075144

IUPACmethyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Sc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H9Cl2NO2S/c1-18-13(17)8-4-5-16-12(6-8)19-9-2-3-10(14)11(15)7-9/h2-7H,1H3
InChIKeyOOAHPFQBRVDUTP-UHFFFAOYSA-N
MW314.19 g/mol
LogP4.33
Rot. Bonds3

About methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate

methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate (PubChem CID 114075144) has the molecular formula C13H9Cl2NO2S and a molecular weight of 314.19 g/mol. Its IUPAC name is methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate
PubChem CID114075144
Molecular FormulaC13H9Cl2NO2S
Molecular Weight314.19 g/mol
Exact Mass312.97
IUPAC Namemethyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Sc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H9Cl2NO2S/c1-18-13(17)8-4-5-16-12(6-8)19-9-2-3-10(14)11(15)7-9/h2-7H,1H3
InChIKeyOOAHPFQBRVDUTP-UHFFFAOYSA-N
XLogP4.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate
CID 168513404
methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169366929
methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate
CID 168583475
methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate
CID 134636687
methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate
CID 168596705
methyl 2-cyclopropylsulfanylpyridine-4-carboxylate
CID 163367692
methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate
CID 66731831
methyl 2-tri(propan-2-yl)silylsulfanylpyridine-4-carboxylate
CID 71076616
ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate
CID 169336860
methyl 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
CID 135358046
methyl 2-(4,6-dichloropyrimidin-2-yl)pyridine-4-carboxylate
CID 131839676
methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate
CID 115935997

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate?
The IUPAC name of methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate (CID 114075144) is methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate is COC(=O)c1ccnc(Sc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate?
The InChIKey is OOAHPFQBRVDUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO2S/c1-18-13(17)8-4-5-16-12(6-8)19-9-2-3-10(14)11(15)7-9/h2-7H,1H3.
What are the key properties of methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate?
methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate has a molecular weight of 314.19 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 114075144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).