2-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,3,4-oxadiazole

C23H17N5O2S — CID 2566577

IUPAC2-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,3,4-oxadiazole
SMILESc1cncc(-c2nc(Oc3ccc(-c4nnco4)cc3)c3c4c(sc3n2)CCCC4)c1
InChIInChI=1S/C23H17N5O2S/c1-2-6-18-17(5-1)19-22(26-20(27-23(19)31-18)15-4-3-11-24-12-15)30-16-9-7-14(8-10-16)21-28-25-13-29-21/h3-4,7-13H,1-2,5-6H2
InChIKeyAFVJVSLUFOZAOY-UHFFFAOYSA-N
MW427.49 g/mol
LogP5.47
Rot. Bonds4

About 2-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,3,4-oxadiazole

2-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,3,4-oxadiazole (PubChem CID 2566577) has the molecular formula C23H17N5O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,3,4-oxadiazole
PubChem CID2566577
Molecular FormulaC23H17N5O2S
Molecular Weight427.49 g/mol
Exact Mass427.11
IUPAC Name2-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,3,4-oxadiazole
SMILESc1cncc(-c2nc(Oc3ccc(-c4nnco4)cc3)c3c4c(sc3n2)CCCC4)c1
InChIInChI=1S/C23H17N5O2S/c1-2-6-18-17(5-1)19-22(26-20(27-23(19)31-18)15-4-3-11-24-12-15)30-16-9-7-14(8-10-16)21-28-25-13-29-21/h3-4,7-13H,1-2,5-6H2
InChIKeyAFVJVSLUFOZAOY-UHFFFAOYSA-N
XLogP5.47
TPSA86.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,3,4-oxadiazole (CID 2566577) is 2-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,3,4-oxadiazole is c1cncc(-c2nc(Oc3ccc(-c4nnco4)cc3)c3c4c(sc3n2)CCCC4)c1.
What is the InChIKey of 2-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,3,4-oxadiazole?
The InChIKey is AFVJVSLUFOZAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2S/c1-2-6-18-17(5-1)19-22(26-20(27-23(19)31-18)15-4-3-11-24-12-15)30-16-9-7-14(8-10-16)21-28-25-13-29-21/h3-4,7-13H,1-2,5-6H2.
What are the key properties of 2-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,3,4-oxadiazole?
2-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,3,4-oxadiazole has a molecular weight of 427.49 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2566577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).