3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C19H18N4O2S2 — CID 37058747

IUPAC3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2noc(CSc3nc4sc(C)c(C)c4c(=O)n3C)n2)cc1
InChIInChI=1S/C19H18N4O2S2/c1-10-5-7-13(8-6-10)16-20-14(25-22-16)9-26-19-21-17-15(18(24)23(19)4)11(2)12(3)27-17/h5-8H,9H2,1-4H3
InChIKeySTRMQXYLLZJSHX-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.26
Rot. Bonds4

About 3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 37058747) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID37058747
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2noc(CSc3nc4sc(C)c(C)c4c(=O)n3C)n2)cc1
InChIInChI=1S/C19H18N4O2S2/c1-10-5-7-13(8-6-10)16-20-14(25-22-16)9-26-19-21-17-15(18(24)23(19)4)11(2)12(3)27-17/h5-8H,9H2,1-4H3
InChIKeySTRMQXYLLZJSHX-UHFFFAOYSA-N
XLogP4.26
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 37058747) is 3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2noc(CSc3nc4sc(C)c(C)c4c(=O)n3C)n2)cc1.
What is the InChIKey of 3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is STRMQXYLLZJSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-10-5-7-13(8-6-10)16-20-14(25-22-16)9-26-19-21-17-15(18(24)23(19)4)11(2)12(3)27-17/h5-8H,9H2,1-4H3.
What are the key properties of 3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 398.51 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 37058747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).