(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate

C17H17N3O4S — CID 8005023

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCc1cc(=O)n2nc(CC)sc2n1
InChIInChI=1S/C17H17N3O4S/c1-3-14-19-20-15(21)9-11(18-17(20)25-14)10-24-16(22)12-7-5-6-8-13(12)23-4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyBXOWPQDELGAIIS-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.47
Rot. Bonds6

About (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate (PubChem CID 8005023) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate
PubChem CID8005023
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCc1cc(=O)n2nc(CC)sc2n1
InChIInChI=1S/C17H17N3O4S/c1-3-14-19-20-15(21)9-11(18-17(20)25-14)10-24-16(22)12-7-5-6-8-13(12)23-4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyBXOWPQDELGAIIS-UHFFFAOYSA-N
XLogP2.47
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-benzylbenzoate
CID 7631073
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dihydroxybenzoate
CID 7614157
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 7631671
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
CID 8005030
[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate
CID 20946679
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate
CID 20946613
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate
CID 20953037
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]benzoate
CID 46343310
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 20953032
[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate
CID 20946678
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate
CID 7631664
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-propan-2-ylbenzoate
CID 7614754

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate (CID 8005023) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate is CCOc1ccccc1C(=O)OCc1cc(=O)n2nc(CC)sc2n1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate?
The InChIKey is BXOWPQDELGAIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-3-14-19-20-15(21)9-11(18-17(20)25-14)10-24-16(22)12-7-5-6-8-13(12)23-4-2/h5-9H,3-4,10H2,1-2H3.
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate has a molecular weight of 359.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate is sourced from PubChem (CID 8005023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).