(3R,5S)-3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-5-methyloxolan-2-one

C15H12N2O3S — CID 8732547

IUPAC(3R,5S)-3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-5-methyloxolan-2-one
SMILESC[C@H]1C[C@@H](Sc2ncnc3c2oc2ccccc23)C(=O)O1
InChIInChI=1S/C15H12N2O3S/c1-8-6-11(15(18)19-8)21-14-13-12(16-7-17-14)9-4-2-3-5-10(9)20-13/h2-5,7-8,11H,6H2,1H3/t8-,11+/m0/s1
InChIKeyAVJHZCQMMLLURX-GZMMTYOYSA-N
MW300.34 g/mol
LogP3.17
Rot. Bonds2

About (3R,5S)-3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-5-methyloxolan-2-one

(3R,5S)-3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-5-methyloxolan-2-one (PubChem CID 8732547) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is (3R,5S)-3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-5-methyloxolan-2-one
PubChem CID8732547
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name(3R,5S)-3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-5-methyloxolan-2-one
SMILESC[C@H]1C[C@@H](Sc2ncnc3c2oc2ccccc23)C(=O)O1
InChIInChI=1S/C15H12N2O3S/c1-8-6-11(15(18)19-8)21-14-13-12(16-7-17-14)9-4-2-3-5-10(9)20-13/h2-5,7-8,11H,6H2,1H3/t8-,11+/m0/s1
InChIKeyAVJHZCQMMLLURX-GZMMTYOYSA-N
XLogP3.17
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-5-methyloxolan-2-one?
The IUPAC name of (3R,5S)-3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-5-methyloxolan-2-one (CID 8732547) is (3R,5S)-3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-5-methyloxolan-2-one.
What is the SMILES notation for (3R,5S)-3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-5-methyloxolan-2-one?
The canonical SMILES for (3R,5S)-3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-5-methyloxolan-2-one is C[C@H]1C[C@@H](Sc2ncnc3c2oc2ccccc23)C(=O)O1.
What is the InChIKey of (3R,5S)-3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-5-methyloxolan-2-one?
The InChIKey is AVJHZCQMMLLURX-GZMMTYOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-8-6-11(15(18)19-8)21-14-13-12(16-7-17-14)9-4-2-3-5-10(9)20-13/h2-5,7-8,11H,6H2,1H3/t8-,11+/m0/s1.
What are the key properties of (3R,5S)-3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-5-methyloxolan-2-one?
(3R,5S)-3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-5-methyloxolan-2-one has a molecular weight of 300.34 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-5-methyloxolan-2-one is sourced from PubChem (CID 8732547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).