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

C23H29N3O6S — CID 20946410

IUPAC[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCc2cc(=O)n3nc(CC(C)C)sc3n2)cc(OCC)c1OCC
InChIInChI=1S/C23H29N3O6S/c1-6-29-17-10-15(11-18(30-7-2)21(17)31-8-3)22(28)32-13-16-12-20(27)26-23(24-16)33-19(25-26)9-14(4)5/h10-12,14H,6-9,13H2,1-5H3
InChIKeyQOEGZMQQACSAPQ-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.90
Rot. Bonds11

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

[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3,4,5-triethoxybenzoate (PubChem CID 20946410) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3,4,5-triethoxybenzoate
PubChem CID20946410
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCc2cc(=O)n3nc(CC(C)C)sc3n2)cc(OCC)c1OCC
InChIInChI=1S/C23H29N3O6S/c1-6-29-17-10-15(11-18(30-7-2)21(17)31-8-3)22(28)32-13-16-12-20(27)26-23(24-16)33-19(25-26)9-14(4)5/h10-12,14H,6-9,13H2,1-5H3
InChIKeyQOEGZMQQACSAPQ-UHFFFAOYSA-N
XLogP3.90
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(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 2-ethoxybenzoate
CID 8005023
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-methylbenzoyl)amino]benzoate
CID 46343348
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-phenylsulfanylacetate
CID 20946398
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
CID 8005030
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-propan-2-ylbenzoate
CID 7614754
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate
CID 46343345
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 20946253
7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135403913
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 8985546
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-pyrrol-1-ylbenzoate
CID 7632649
4-chloro-N-[4-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]benzamide
CID 46258390

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3,4,5-triethoxybenzoate?
The IUPAC name of [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3,4,5-triethoxybenzoate (CID 20946410) is [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3,4,5-triethoxybenzoate.
What is the SMILES notation for [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3,4,5-triethoxybenzoate?
The canonical SMILES for [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)OCc2cc(=O)n3nc(CC(C)C)sc3n2)cc(OCC)c1OCC.
What is the InChIKey of [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3,4,5-triethoxybenzoate?
The InChIKey is QOEGZMQQACSAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-6-29-17-10-15(11-18(30-7-2)21(17)31-8-3)22(28)32-13-16-12-20(27)26-23(24-16)33-19(25-26)9-14(4)5/h10-12,14H,6-9,13H2,1-5H3.
What are the key properties of [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3,4,5-triethoxybenzoate?
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3,4,5-triethoxybenzoate has a molecular weight of 475.57 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3,4,5-triethoxybenzoate is sourced from PubChem (CID 20946410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).