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

C17H15N3O3S2 — CID 20946453

IUPAC(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCc1cc(=O)n2nc(C3CC3)sc2n1
InChIInChI=1S/C17H15N3O3S2/c21-14-8-12(18-17-20(14)19-16(25-17)11-6-7-11)9-23-15(22)10-24-13-4-2-1-3-5-13/h1-5,8,11H,6-7,9-10H2
InChIKeyCACHMFORDXWVGW-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.86
Rot. Bonds6

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

(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenylsulfanylacetate (PubChem CID 20946453) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenylsulfanylacetate
PubChem CID20946453
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Name(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCc1cc(=O)n2nc(C3CC3)sc2n1
InChIInChI=1S/C17H15N3O3S2/c21-14-8-12(18-17-20(14)19-16(25-17)11-6-7-11)9-23-15(22)10-24-13-4-2-1-3-5-13/h1-5,8,11H,6-7,9-10H2
InChIKeyCACHMFORDXWVGW-UHFFFAOYSA-N
XLogP2.86
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenylsulfanylacetate?
The IUPAC name of (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenylsulfanylacetate (CID 20946453) is (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenylsulfanylacetate.
What is the SMILES notation for (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenylsulfanylacetate?
The canonical SMILES for (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenylsulfanylacetate is O=C(CSc1ccccc1)OCc1cc(=O)n2nc(C3CC3)sc2n1.
What is the InChIKey of (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenylsulfanylacetate?
The InChIKey is CACHMFORDXWVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c21-14-8-12(18-17-20(14)19-16(25-17)11-6-7-11)9-23-15(22)10-24-13-4-2-1-3-5-13/h1-5,8,11H,6-7,9-10H2.
What are the key properties of (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenylsulfanylacetate?
(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenylsulfanylacetate has a molecular weight of 373.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenylsulfanylacetate is sourced from PubChem (CID 20946453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).