2-(phenylsulfanylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,4-oxadiazole

C16H12N4OS — CID 67376850

IUPAC2-(phenylsulfanylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,4-oxadiazole
SMILESc1ccc(SCc2nnc(-c3ccnc4[nH]ccc34)o2)cc1
InChIInChI=1S/C16H12N4OS/c1-2-4-11(5-3-1)22-10-14-19-20-16(21-14)13-7-9-18-15-12(13)6-8-17-15/h1-9H,10H2,(H,17,18)
InChIKeyROXOSZFRQHMENG-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.91
Rot. Bonds4

About 2-(phenylsulfanylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,4-oxadiazole

2-(phenylsulfanylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,4-oxadiazole (PubChem CID 67376850) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-(phenylsulfanylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(phenylsulfanylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,4-oxadiazole
PubChem CID67376850
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name2-(phenylsulfanylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,4-oxadiazole
SMILESc1ccc(SCc2nnc(-c3ccnc4[nH]ccc34)o2)cc1
InChIInChI=1S/C16H12N4OS/c1-2-4-11(5-3-1)22-10-14-19-20-16(21-14)13-7-9-18-15-12(13)6-8-17-15/h1-9H,10H2,(H,17,18)
InChIKeyROXOSZFRQHMENG-UHFFFAOYSA-N
XLogP3.91
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfanylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(phenylsulfanylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,4-oxadiazole (CID 67376850) is 2-(phenylsulfanylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(phenylsulfanylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(phenylsulfanylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,4-oxadiazole is c1ccc(SCc2nnc(-c3ccnc4[nH]ccc34)o2)cc1.
What is the InChIKey of 2-(phenylsulfanylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,4-oxadiazole?
The InChIKey is ROXOSZFRQHMENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c1-2-4-11(5-3-1)22-10-14-19-20-16(21-14)13-7-9-18-15-12(13)6-8-17-15/h1-9H,10H2,(H,17,18).
What are the key properties of 2-(phenylsulfanylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,4-oxadiazole?
2-(phenylsulfanylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,4-oxadiazole has a molecular weight of 308.37 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 67376850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).