2-(pyridin-2-ylsulfanylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C16H11N3O2S — CID 135412412

IUPAC2-(pyridin-2-ylsulfanylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2ccccn2)nc2c1oc1ccccc12
InChIInChI=1S/C16H11N3O2S/c20-16-15-14(10-5-1-2-6-11(10)21-15)18-12(19-16)9-22-13-7-3-4-8-17-13/h1-8H,9H2,(H,18,19,20)
InChIKeyOFPPBURSJQTDOK-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.36
Rot. Bonds3

About 2-(pyridin-2-ylsulfanylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-(pyridin-2-ylsulfanylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135412412) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-(pyridin-2-ylsulfanylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(pyridin-2-ylsulfanylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135412412
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Name2-(pyridin-2-ylsulfanylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2ccccn2)nc2c1oc1ccccc12
InChIInChI=1S/C16H11N3O2S/c20-16-15-14(10-5-1-2-6-11(10)21-15)18-12(19-16)9-22-13-7-3-4-8-17-13/h1-8H,9H2,(H,18,19,20)
InChIKeyOFPPBURSJQTDOK-UHFFFAOYSA-N
XLogP3.36
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-dibenzofuran-3-yl-2-pyridin-2-ylsulfanylacetamide
CID 592486
Methyl 4-chloro-3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate
CID 25261660
N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 2406187
1-Benzofuran-2-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone
CID 3242211
Methyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate
CID 52941881
Methyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate
CID 52946717
Methyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate
CID 73347674
N-(6-methoxypyridin-3-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 2451586
N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide
CID 4825824
N-{4-[(1-benzofuran-2-ylcarbonyl)amino]-3-methylphenyl}pyridine-3-carboxamide
CID 1937553
N-pyridin-4-yl-1-benzofuran-2-carboxamide
CID 1370094
6-[2-(6-bromo-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937295

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-ylsulfanylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(pyridin-2-ylsulfanylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135412412) is 2-(pyridin-2-ylsulfanylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(pyridin-2-ylsulfanylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(pyridin-2-ylsulfanylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is O=c1[nH]c(CSc2ccccn2)nc2c1oc1ccccc12.
What is the InChIKey of 2-(pyridin-2-ylsulfanylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is OFPPBURSJQTDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S/c20-16-15-14(10-5-1-2-6-11(10)21-15)18-12(19-16)9-22-13-7-3-4-8-17-13/h1-8H,9H2,(H,18,19,20).
What are the key properties of 2-(pyridin-2-ylsulfanylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-(pyridin-2-ylsulfanylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 309.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-ylsulfanylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135412412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).