2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

C20H20N4OS2 — CID 1463186

IUPAC2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCCc1nc(SCc2nnc(-c3ccc(C)cc3)o2)c2c(C)c(C)sc2n1
InChIInChI=1S/C20H20N4OS2/c1-5-15-21-19(17-12(3)13(4)27-20(17)22-15)26-10-16-23-24-18(25-16)14-8-6-11(2)7-9-14/h6-9H,5,10H2,1-4H3
InChIKeyAUGHUWBIYKHKEM-UHFFFAOYSA-N
MW396.54 g/mol
LogP5.52
Rot. Bonds5

About 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 1463186) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID1463186
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC Name2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCCc1nc(SCc2nnc(-c3ccc(C)cc3)o2)c2c(C)c(C)sc2n1
InChIInChI=1S/C20H20N4OS2/c1-5-15-21-19(17-12(3)13(4)27-20(17)22-15)26-10-16-23-24-18(25-16)14-8-6-11(2)7-9-14/h6-9H,5,10H2,1-4H3
InChIKeyAUGHUWBIYKHKEM-UHFFFAOYSA-N
XLogP5.52
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 1463186) is 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is CCc1nc(SCc2nnc(-c3ccc(C)cc3)o2)c2c(C)c(C)sc2n1.
What is the InChIKey of 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is AUGHUWBIYKHKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS2/c1-5-15-21-19(17-12(3)13(4)27-20(17)22-15)26-10-16-23-24-18(25-16)14-8-6-11(2)7-9-14/h6-9H,5,10H2,1-4H3.
What are the key properties of 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 396.54 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 1463186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).