[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate

C22H20N2O4S2 — CID 3382488

IUPAC[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1cccc(COC(=O)c2cccnc2SC)c1
InChIInChI=1S/C22H20N2O4S2/c1-29-19-17(8-4-10-23-19)21(25)27-13-15-6-3-7-16(12-15)14-28-22(26)18-9-5-11-24-20(18)30-2/h3-12H,13-14H2,1-2H3
InChIKeyZWDMVFYWWBQDIW-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.63
Rot. Bonds8

About [3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate

[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 3382488) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is [3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID3382488
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Name[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1cccc(COC(=O)c2cccnc2SC)c1
InChIInChI=1S/C22H20N2O4S2/c1-29-19-17(8-4-10-23-19)21(25)27-13-15-6-3-7-16(12-15)14-28-22(26)18-9-5-11-24-20(18)30-2/h3-12H,13-14H2,1-2H3
InChIKeyZWDMVFYWWBQDIW-UHFFFAOYSA-N
XLogP4.63
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3545378
(3-methylquinoxalin-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 18079281
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 4781705
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765481
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 9343649
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765097
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 9343797
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8003023
(1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 27695483
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765691
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 5197110
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2348009

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate (CID 3382488) is [3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCc1cccc(COC(=O)c2cccnc2SC)c1.
What is the InChIKey of [3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is ZWDMVFYWWBQDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-29-19-17(8-4-10-23-19)21(25)27-13-15-6-3-7-16(12-15)14-28-22(26)18-9-5-11-24-20(18)30-2/h3-12H,13-14H2,1-2H3.
What are the key properties of [3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate?
[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 3382488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).