methyl 5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate

C14H11N3O4S — CID 1208234

IUPACmethyl 5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3cccnc3)o2)o1
InChIInChI=1S/C14H11N3O4S/c1-19-13(18)11-5-4-10(20-11)8-22-14-17-16-12(21-14)9-3-2-6-15-7-9/h2-7H,8H2,1H3
InChIKeyFDDCHCDFWJAQOL-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.80
Rot. Bonds5

About methyl 5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 1208234) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is methyl 5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID1208234
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Namemethyl 5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3cccnc3)o2)o1
InChIInChI=1S/C14H11N3O4S/c1-19-13(18)11-5-4-10(20-11)8-22-14-17-16-12(21-14)9-3-2-6-15-7-9/h2-7H,8H2,1H3
InChIKeyFDDCHCDFWJAQOL-UHFFFAOYSA-N
XLogP2.80
TPSA91.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate (CID 1208234) is methyl 5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnc(-c3cccnc3)o2)o1.
What is the InChIKey of methyl 5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is FDDCHCDFWJAQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-19-13(18)11-5-4-10(20-11)8-22-14-17-16-12(21-14)9-3-2-6-15-7-9/h2-7H,8H2,1H3.
What are the key properties of methyl 5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 317.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 1208234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).