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

C17H17N3O4S — CID 8552238

IUPAC(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cc(=O)n2nc(COC(=O)COc3cccc(C)c3C)sc2n1
InChIInChI=1S/C17H17N3O4S/c1-10-5-4-6-13(12(10)3)23-9-16(22)24-8-14-19-20-15(21)7-11(2)18-17(20)25-14/h4-7H,8-9H2,1-3H3
InChIKeyKZKBXSUWHOGEQE-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.20
Rot. Bonds5

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

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(2,3-dimethylphenoxy)acetate (PubChem CID 8552238) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(2,3-dimethylphenoxy)acetate
PubChem CID8552238
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cc(=O)n2nc(COC(=O)COc3cccc(C)c3C)sc2n1
InChIInChI=1S/C17H17N3O4S/c1-10-5-4-6-13(12(10)3)23-9-16(22)24-8-14-19-20-15(21)7-11(2)18-17(20)25-14/h4-7H,8-9H2,1-3H3
InChIKeyKZKBXSUWHOGEQE-UHFFFAOYSA-N
XLogP2.20
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(4-propan-2-ylphenoxy)acetate
CID 9060795
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 8984561
7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20874141
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate
CID 8737378
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 8985546
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-fluorophenoxy)acetate
CID 20946304
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropoxy)benzoate
CID 8957849
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310619
ethyl 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoate
CID 62011842
[2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-(3,4-dimethylphenoxy)acetate
CID 20946656
2-[(2-amino-3-methylphenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 79131120
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 8851267

Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(2,3-dimethylphenoxy)acetate?
The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(2,3-dimethylphenoxy)acetate (CID 8552238) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(2,3-dimethylphenoxy)acetate.
What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(2,3-dimethylphenoxy)acetate?
The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(2,3-dimethylphenoxy)acetate is Cc1cc(=O)n2nc(COC(=O)COc3cccc(C)c3C)sc2n1.
What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(2,3-dimethylphenoxy)acetate?
The InChIKey is KZKBXSUWHOGEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-10-5-4-6-13(12(10)3)23-9-16(22)24-8-14-19-20-15(21)7-11(2)18-17(20)25-14/h4-7H,8-9H2,1-3H3.
What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(2,3-dimethylphenoxy)acetate?
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 359.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 8552238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).