1-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propan-2-one

C13H10N2O2S — CID 664285

IUPAC1-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propan-2-one
SMILESCC(=O)CSc1ncnc2c1oc1ccccc12
InChIInChI=1S/C13H10N2O2S/c1-8(16)6-18-13-12-11(14-7-15-13)9-4-2-3-5-10(9)17-12/h2-5,7H,6H2,1H3
InChIKeyINEQFOBZBCLCQC-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.06
Rot. Bonds3

About 1-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propan-2-one

1-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propan-2-one (PubChem CID 664285) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propan-2-one
PubChem CID664285
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name1-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propan-2-one
SMILESCC(=O)CSc1ncnc2c1oc1ccccc12
InChIInChI=1S/C13H10N2O2S/c1-8(16)6-18-13-12-11(14-7-15-13)9-4-2-3-5-10(9)17-12/h2-5,7H,6H2,1H3
InChIKeyINEQFOBZBCLCQC-UHFFFAOYSA-N
XLogP3.06
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propan-2-one?
The IUPAC name of 1-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propan-2-one (CID 664285) is 1-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propan-2-one.
What is the SMILES notation for 1-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propan-2-one?
The canonical SMILES for 1-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propan-2-one is CC(=O)CSc1ncnc2c1oc1ccccc12.
What is the InChIKey of 1-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propan-2-one?
The InChIKey is INEQFOBZBCLCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-8(16)6-18-13-12-11(14-7-15-13)9-4-2-3-5-10(9)17-12/h2-5,7H,6H2,1H3.
What are the key properties of 1-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propan-2-one?
1-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propan-2-one has a molecular weight of 258.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)propan-2-one is sourced from PubChem (CID 664285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).