2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H19N3O2S2 — CID 20874066

IUPAC2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCSc1nn2c(=O)cc(COc3ccc(C(C)C)cc3)nc2s1
InChIInChI=1S/C17H19N3O2S2/c1-4-23-17-19-20-15(21)9-13(18-16(20)24-17)10-22-14-7-5-12(6-8-14)11(2)3/h5-9,11H,4,10H2,1-3H3
InChIKeyJYZAWCWCUSJDDD-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.97
Rot. Bonds6

About 2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20874066) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20874066
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Name2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCSc1nn2c(=O)cc(COc3ccc(C(C)C)cc3)nc2s1
InChIInChI=1S/C17H19N3O2S2/c1-4-23-17-19-20-15(21)9-13(18-16(20)24-17)10-22-14-7-5-12(6-8-14)11(2)3/h5-9,11H,4,10H2,1-3H3
InChIKeyJYZAWCWCUSJDDD-UHFFFAOYSA-N
XLogP3.97
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20874066) is 2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCSc1nn2c(=O)cc(COc3ccc(C(C)C)cc3)nc2s1.
What is the InChIKey of 2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JYZAWCWCUSJDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-4-23-17-19-20-15(21)9-13(18-16(20)24-17)10-22-14-7-5-12(6-8-14)11(2)3/h5-9,11H,4,10H2,1-3H3.
What are the key properties of 2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 361.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20874066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).