2-[(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

C21H22N4OS2 — CID 3192281

IUPAC2-[(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CSc3nc(C(C)C)nc4sc(C)c(C)c34)o2)cc1
InChIInChI=1S/C21H22N4OS2/c1-11(2)18-22-20(17-13(4)14(5)28-21(17)23-18)27-10-16-24-25-19(26-16)15-8-6-12(3)7-9-15/h6-9,11H,10H2,1-5H3
InChIKeyXLXKLYISZYIAHA-UHFFFAOYSA-N
MW410.57 g/mol
LogP6.08
Rot. Bonds5

About 2-[(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

2-[(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 3192281) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID3192281
Molecular FormulaC21H22N4OS2
Molecular Weight410.57 g/mol
Exact Mass410.12
IUPAC Name2-[(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CSc3nc(C(C)C)nc4sc(C)c(C)c34)o2)cc1
InChIInChI=1S/C21H22N4OS2/c1-11(2)18-22-20(17-13(4)14(5)28-21(17)23-18)27-10-16-24-25-19(26-16)15-8-6-12(3)7-9-15/h6-9,11H,10H2,1-5H3
InChIKeyXLXKLYISZYIAHA-UHFFFAOYSA-N
XLogP6.08
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 3192281) is 2-[(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(CSc3nc(C(C)C)nc4sc(C)c(C)c34)o2)cc1.
What is the InChIKey of 2-[(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is XLXKLYISZYIAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS2/c1-11(2)18-22-20(17-13(4)14(5)28-21(17)23-18)27-10-16-24-25-19(26-16)15-8-6-12(3)7-9-15/h6-9,11H,10H2,1-5H3.
What are the key properties of 2-[(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 410.57 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 3192281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).