1-(4-methylphenyl)-2-[4-methyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-2-yl]sulfanylethanone

C23H20N4O2S2 — CID 651286

IUPAC1-(4-methylphenyl)-2-[4-methyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-2-yl]sulfanylethanone
SMILESCc1ccc(C(=O)CSc2nc(C)cc(SCc3nnc(-c4ccccc4)o3)n2)cc1
InChIInChI=1S/C23H20N4O2S2/c1-15-8-10-17(11-9-15)19(28)13-31-23-24-16(2)12-21(25-23)30-14-20-26-27-22(29-20)18-6-4-3-5-7-18/h3-12H,13-14H2,1-2H3
InChIKeyAQBOGYKNWPOPQM-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.41
Rot. Bonds8

About 1-(4-methylphenyl)-2-[4-methyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-2-yl]sulfanylethanone

1-(4-methylphenyl)-2-[4-methyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-2-yl]sulfanylethanone (PubChem CID 651286) has the molecular formula C23H20N4O2S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[4-methyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[4-methyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-2-yl]sulfanylethanone
PubChem CID651286
Molecular FormulaC23H20N4O2S2
Molecular Weight448.57 g/mol
Exact Mass448.10
IUPAC Name1-(4-methylphenyl)-2-[4-methyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-2-yl]sulfanylethanone
SMILESCc1ccc(C(=O)CSc2nc(C)cc(SCc3nnc(-c4ccccc4)o3)n2)cc1
InChIInChI=1S/C23H20N4O2S2/c1-15-8-10-17(11-9-15)19(28)13-31-23-24-16(2)12-21(25-23)30-14-20-26-27-22(29-20)18-6-4-3-5-7-18/h3-12H,13-14H2,1-2H3
InChIKeyAQBOGYKNWPOPQM-UHFFFAOYSA-N
XLogP5.41
TPSA81.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[4-methyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[4-methyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-2-yl]sulfanylethanone (CID 651286) is 1-(4-methylphenyl)-2-[4-methyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[4-methyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[4-methyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-2-yl]sulfanylethanone is Cc1ccc(C(=O)CSc2nc(C)cc(SCc3nnc(-c4ccccc4)o3)n2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[4-methyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-2-yl]sulfanylethanone?
The InChIKey is AQBOGYKNWPOPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S2/c1-15-8-10-17(11-9-15)19(28)13-31-23-24-16(2)12-21(25-23)30-14-20-26-27-22(29-20)18-6-4-3-5-7-18/h3-12H,13-14H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-[4-methyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-2-yl]sulfanylethanone?
1-(4-methylphenyl)-2-[4-methyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-2-yl]sulfanylethanone has a molecular weight of 448.57 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[4-methyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 651286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).