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

C17H17N3O5S — CID 8985546

IUPAC(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCc2nn3c(=O)cc(C)nc3s2)ccc1OC
InChIInChI=1S/C17H17N3O5S/c1-4-24-13-8-11(5-6-12(13)23-3)16(22)25-9-14-19-20-15(21)7-10(2)18-17(20)26-14/h5-8H,4,9H2,1-3H3
InChIKeyBTUQQFOISDZNGN-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.22
Rot. Bonds6

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

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate (PubChem CID 8985546) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate
PubChem CID8985546
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCc2nn3c(=O)cc(C)nc3s2)ccc1OC
InChIInChI=1S/C17H17N3O5S/c1-4-24-13-8-11(5-6-12(13)23-3)16(22)25-9-14-19-20-15(21)7-10(2)18-17(20)26-14/h5-8H,4,9H2,1-3H3
InChIKeyBTUQQFOISDZNGN-UHFFFAOYSA-N
XLogP2.22
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-(2-methylpropoxy)benzoate
CID 8957849
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 8851267
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate
CID 9382317
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate
CID 167936987
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate
CID 20946639
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
CID 8005030
2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8872410
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 8552238
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate
CID 8005023
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3,4,5-triethoxybenzoate
CID 20946410

Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate?
The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate (CID 8985546) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCc2nn3c(=O)cc(C)nc3s2)ccc1OC.
What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate?
The InChIKey is BTUQQFOISDZNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-4-24-13-8-11(5-6-12(13)23-3)16(22)25-9-14-19-20-15(21)7-10(2)18-17(20)26-14/h5-8H,4,9H2,1-3H3.
What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate?
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate has a molecular weight of 375.41 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 8985546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).