7-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C18H17N5O4S2 — CID 42886482

About 7-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 42886482) has the molecular formula C18H17N5O4S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 7-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 42886482
• Molecular Formula: C18H17N5O4S2
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.07
• IUPAC Name: 7-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• SMILES: CCc1nn2c(=O)cc(CSc3nnc(-c4ccc(OC)cc4OC)o3)nc2s1
• InChI: InChI=1S/C18H17N5O4S2/c1-4-14-22-23-15(24)7-10(19-17(23)29-14)9-28-18-21-20-16(27-18)12-6-5-11(25-2)8-13(12)26-3/h5-8H,4,9H2,1-3H3
• InChIKey: GLDYJMQAYLJFQM-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 104.64 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 7-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 42886482) is 7-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 7-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 7-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CSc3nnc(-c4ccc(OC)cc4OC)o3)nc2s1.

What is the InChIKey of 7-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is GLDYJMQAYLJFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S2/c1-4-14-22-23-15(24)7-10(19-17(23)29-14)9-28-18-21-20-16(27-18)12-6-5-11(25-2)8-13(12)26-3/h5-8H,4,9H2,1-3H3.

What are the key properties of 7-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

7-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 431.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 42886482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).