ethane;oxan-3-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

C18H23N3O3S — CID 142164830

IUPACethane;oxan-3-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCC.O=C(CSc1nccc(-c2ccccn2)n1)OC1CCCOC1
InChIInChI=1S/C16H17N3O3S.C2H6/c20-15(22-12-4-3-9-21-10-12)11-23-16-18-8-6-14(19-16)13-5-1-2-7-17-13;1-2/h1-2,5-8,12H,3-4,9-11H2;1-2H3
InChIKeyCFEMFAAZNNQQMP-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.38
Rot. Bonds5

About ethane;oxan-3-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

ethane;oxan-3-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 142164830) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is ethane;oxan-3-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethane;oxan-3-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID142164830
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nameethane;oxan-3-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCC.O=C(CSc1nccc(-c2ccccn2)n1)OC1CCCOC1
InChIInChI=1S/C16H17N3O3S.C2H6/c20-15(22-12-4-3-9-21-10-12)11-23-16-18-8-6-14(19-16)13-5-1-2-7-17-13;1-2/h1-2,5-8,12H,3-4,9-11H2;1-2H3
InChIKeyCFEMFAAZNNQQMP-UHFFFAOYSA-N
XLogP3.38
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;oxan-3-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of ethane;oxan-3-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (CID 142164830) is ethane;oxan-3-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for ethane;oxan-3-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for ethane;oxan-3-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is CC.O=C(CSc1nccc(-c2ccccn2)n1)OC1CCCOC1.
What is the InChIKey of ethane;oxan-3-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is CFEMFAAZNNQQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S.C2H6/c20-15(22-12-4-3-9-21-10-12)11-23-16-18-8-6-14(19-16)13-5-1-2-7-17-13;1-2/h1-2,5-8,12H,3-4,9-11H2;1-2H3.
What are the key properties of ethane;oxan-3-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
ethane;oxan-3-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 361.47 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;oxan-3-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 142164830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).