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

C18H14N4O2S — CID 2425344

IUPAC2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,3,4-oxadiazole
SMILESc1nc(Oc2ccc(-c3nnco3)cc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C18H14N4O2S/c1-2-4-14-13(3-1)15-17(19-9-20-18(15)25-14)24-12-7-5-11(6-8-12)16-22-21-10-23-16/h5-10H,1-4H2
InChIKeyDXROPCFIBPLBSO-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.41
Rot. Bonds3

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

2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,3,4-oxadiazole (PubChem CID 2425344) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,3,4-oxadiazole
PubChem CID2425344
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,3,4-oxadiazole
SMILESc1nc(Oc2ccc(-c3nnco3)cc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C18H14N4O2S/c1-2-4-14-13(3-1)15-17(19-9-20-18(15)25-14)24-12-7-5-11(6-8-12)16-22-21-10-23-16/h5-10H,1-4H2
InChIKeyDXROPCFIBPLBSO-UHFFFAOYSA-N
XLogP4.41
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,3,4-oxadiazole (CID 2425344) is 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,3,4-oxadiazole is c1nc(Oc2ccc(-c3nnco3)cc2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,3,4-oxadiazole?
The InChIKey is DXROPCFIBPLBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-2-4-14-13(3-1)15-17(19-9-20-18(15)25-14)24-12-7-5-11(6-8-12)16-22-21-10-23-16/h5-10H,1-4H2.
What are the key properties of 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,3,4-oxadiazole?
2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,3,4-oxadiazole has a molecular weight of 350.40 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2425344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).