4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine

C15H9N3O2S — CID 2458258

IUPAC4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine
SMILES[O-][n+]1ccccc1Sc1ncnc2c1oc1ccccc12
InChIInChI=1S/C15H9N3O2S/c19-18-8-4-3-7-12(18)21-15-14-13(16-9-17-15)10-5-1-2-6-11(10)20-14/h1-9H
InChIKeyTZUIWRJHWPVTEI-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.16
Rot. Bonds2

About 4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine

4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 2458258) has the molecular formula C15H9N3O2S and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID2458258
Molecular FormulaC15H9N3O2S
Molecular Weight295.32 g/mol
Exact Mass295.04
IUPAC Name4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine
SMILES[O-][n+]1ccccc1Sc1ncnc2c1oc1ccccc12
InChIInChI=1S/C15H9N3O2S/c19-18-8-4-3-7-12(18)21-15-14-13(16-9-17-15)10-5-1-2-6-11(10)20-14/h1-9H
InChIKeyTZUIWRJHWPVTEI-UHFFFAOYSA-N
XLogP3.16
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenyl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 2877182
4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 3131853
4-(4-methoxyphenyl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 39742965
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-[1]benzofuro[3,2-d]pyrimidine
CID 24656795
4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
CID 2158341
5-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 133294077
4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
CID 17422663
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
CID 2158339
4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 31257930
4-(2-morpholin-4-ylethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
CID 17411074
4-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 156867518
4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
CID 9381232

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine (CID 2458258) is 4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine is [O-][n+]1ccccc1Sc1ncnc2c1oc1ccccc12.
What is the InChIKey of 4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is TZUIWRJHWPVTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O2S/c19-18-8-4-3-7-12(18)21-15-14-13(16-9-17-15)10-5-1-2-6-11(10)20-14/h1-9H.
What are the key properties of 4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine?
4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 295.32 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 2458258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).