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

C18H19N3O3S2 — CID 20946398

IUPAC[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-phenylsulfanylacetate
SMILESCC(C)Cc1nn2c(=O)cc(COC(=O)CSc3ccccc3)nc2s1
InChIInChI=1S/C18H19N3O3S2/c1-12(2)8-15-20-21-16(22)9-13(19-18(21)26-15)10-24-17(23)11-25-14-6-4-3-5-7-14/h3-7,9,12H,8,10-11H2,1-2H3
InChIKeyNQSRHHOCICHOSS-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.18
Rot. Bonds7

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

[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-phenylsulfanylacetate (PubChem CID 20946398) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-phenylsulfanylacetate
PubChem CID20946398
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-phenylsulfanylacetate
SMILESCC(C)Cc1nn2c(=O)cc(COC(=O)CSc3ccccc3)nc2s1
InChIInChI=1S/C18H19N3O3S2/c1-12(2)8-15-20-21-16(22)9-13(19-18(21)26-15)10-24-17(23)11-25-14-6-4-3-5-7-14/h3-7,9,12H,8,10-11H2,1-2H3
InChIKeyNQSRHHOCICHOSS-UHFFFAOYSA-N
XLogP3.18
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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 2-phenylsulfanylacetate?
The IUPAC name of [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-phenylsulfanylacetate (CID 20946398) is [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-phenylsulfanylacetate.
What is the SMILES notation for [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-phenylsulfanylacetate?
The canonical SMILES for [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-phenylsulfanylacetate is CC(C)Cc1nn2c(=O)cc(COC(=O)CSc3ccccc3)nc2s1.
What is the InChIKey of [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-phenylsulfanylacetate?
The InChIKey is NQSRHHOCICHOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-12(2)8-15-20-21-16(22)9-13(19-18(21)26-15)10-24-17(23)11-25-14-6-4-3-5-7-14/h3-7,9,12H,8,10-11H2,1-2H3.
What are the key properties of [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-phenylsulfanylacetate?
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-phenylsulfanylacetate has a molecular weight of 389.50 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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 2-phenylsulfanylacetate is sourced from PubChem (CID 20946398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).