methyl 6-benzylsulfanyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate

C20H23NO4S — CID 142549281

IUPACmethyl 6-benzylsulfanyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(SCc2ccccc2)ccc1OCC1CCOCC1
InChIInChI=1S/C20H23NO4S/c1-23-20(22)19-17(25-13-15-9-11-24-12-10-15)7-8-18(21-19)26-14-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3
InChIKeyBPPUWRKVBNQRJI-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.97
Rot. Bonds7

About methyl 6-benzylsulfanyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate

methyl 6-benzylsulfanyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate (PubChem CID 142549281) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is methyl 6-benzylsulfanyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzylsulfanyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate
PubChem CID142549281
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namemethyl 6-benzylsulfanyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(SCc2ccccc2)ccc1OCC1CCOCC1
InChIInChI=1S/C20H23NO4S/c1-23-20(22)19-17(25-13-15-9-11-24-12-10-15)7-8-18(21-19)26-14-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3
InChIKeyBPPUWRKVBNQRJI-UHFFFAOYSA-N
XLogP3.97
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-benzylsulfanyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 6-benzylsulfanyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate (CID 142549281) is methyl 6-benzylsulfanyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-benzylsulfanyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-benzylsulfanyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate is COC(=O)c1nc(SCc2ccccc2)ccc1OCC1CCOCC1.
What is the InChIKey of methyl 6-benzylsulfanyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate?
The InChIKey is BPPUWRKVBNQRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-23-20(22)19-17(25-13-15-9-11-24-12-10-15)7-8-18(21-19)26-14-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3.
What are the key properties of methyl 6-benzylsulfanyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate?
methyl 6-benzylsulfanyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzylsulfanyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 142549281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).