3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one

C23H19ClN4O2S — CID 95920747

IUPAC3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(-c2noc(Cn3cnc4c(sc5cccc(Cl)c54)c3=O)n2)cc1
InChIInChI=1S/C23H19ClN4O2S/c1-23(2,3)14-9-7-13(8-10-14)21-26-17(30-27-21)11-28-12-25-19-18-15(24)5-4-6-16(18)31-20(19)22(28)29/h4-10,12H,11H2,1-3H3
InChIKeyXLRQITVEAVWYSX-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.66
Rot. Bonds3

About 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one

3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 95920747) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID95920747
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC Name3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(-c2noc(Cn3cnc4c(sc5cccc(Cl)c54)c3=O)n2)cc1
InChIInChI=1S/C23H19ClN4O2S/c1-23(2,3)14-9-7-13(8-10-14)21-26-17(30-27-21)11-28-12-25-19-18-15(24)5-4-6-16(18)31-20(19)22(28)29/h4-10,12H,11H2,1-3H3
InChIKeyXLRQITVEAVWYSX-UHFFFAOYSA-N
XLogP5.66
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 95920747) is 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one is CC(C)(C)c1ccc(-c2noc(Cn3cnc4c(sc5cccc(Cl)c54)c3=O)n2)cc1.
What is the InChIKey of 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is XLRQITVEAVWYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-23(2,3)14-9-7-13(8-10-14)21-26-17(30-27-21)11-28-12-25-19-18-15(24)5-4-6-16(18)31-20(19)22(28)29/h4-10,12H,11H2,1-3H3.
What are the key properties of 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one?
3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 450.95 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95920747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).