3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

C17H19N3O4S — CID 58905046

IUPAC3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCC(=O)OC(C)C(C)OC(=O)CSc1nccc(-c2ccccn2)n1
InChIInChI=1S/C17H19N3O4S/c1-11(23-13(3)21)12(2)24-16(22)10-25-17-19-9-7-15(20-17)14-6-4-5-8-18-14/h4-9,11-12H,10H2,1-3H3
InChIKeyKTANXZJSOBGFBX-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.51
Rot. Bonds7

About 3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 58905046) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID58905046
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCC(=O)OC(C)C(C)OC(=O)CSc1nccc(-c2ccccn2)n1
InChIInChI=1S/C17H19N3O4S/c1-11(23-13(3)21)12(2)24-16(22)10-25-17-19-9-7-15(20-17)14-6-4-5-8-18-14/h4-9,11-12H,10H2,1-3H3
InChIKeyKTANXZJSOBGFBX-UHFFFAOYSA-N
XLogP2.51
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of 3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (CID 58905046) is 3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for 3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for 3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is CC(=O)OC(C)C(C)OC(=O)CSc1nccc(-c2ccccn2)n1.
What is the InChIKey of 3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is KTANXZJSOBGFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-11(23-13(3)21)12(2)24-16(22)10-25-17-19-9-7-15(20-17)14-6-4-5-8-18-14/h4-9,11-12H,10H2,1-3H3.
What are the key properties of 3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 361.42 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 58905046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).