4-[8-([1]benzothiolo[3,2-b]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine

C33H17N3O2S — CID 118245314

IUPAC4-[8-([1]benzothiolo[3,2-b]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3ccc4oc5ccc(-c6ccnc7c6sc6ccccc67)cc5c4c3)ncnc12
InChIInChI=1S/C33H17N3O2S/c1-3-7-25-21(5-1)30-32(38-25)29(35-17-36-30)19-10-12-27-24(16-19)23-15-18(9-11-26(23)37-27)20-13-14-34-31-22-6-2-4-8-28(22)39-33(20)31/h1-17H
InChIKeyLHGNPNGFZDIVJM-UHFFFAOYSA-N
MW519.59 g/mol
LogP9.37
Rot. Bonds2

About 4-[8-([1]benzothiolo[3,2-b]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine

4-[8-([1]benzothiolo[3,2-b]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118245314) has the molecular formula C33H17N3O2S and a molecular weight of 519.59 g/mol. Its IUPAC name is 4-[8-([1]benzothiolo[3,2-b]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[8-([1]benzothiolo[3,2-b]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID118245314
Molecular FormulaC33H17N3O2S
Molecular Weight519.59 g/mol
Exact Mass519.10
IUPAC Name4-[8-([1]benzothiolo[3,2-b]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3ccc4oc5ccc(-c6ccnc7c6sc6ccccc67)cc5c4c3)ncnc12
InChIInChI=1S/C33H17N3O2S/c1-3-7-25-21(5-1)30-32(38-25)29(35-17-36-30)19-10-12-27-24(16-19)23-15-18(9-11-26(23)37-27)20-13-14-34-31-22-6-2-4-8-28(22)39-33(20)31/h1-17H
InChIKeyLHGNPNGFZDIVJM-UHFFFAOYSA-N
XLogP9.37
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-Pyridinylthio)benzofuro[3,2-d]pyrimidine
CID 624350
2-[8-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155049865
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 162235127
6-[6-(2,4-Diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 172624884
4-(1,3-Benzothiazol-2-ylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
CID 2377725
4-(1-Oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 2458258
2-Phenyl-4-(pyridin-2-ylsulfanyl)[1]benzofuro[3,2-d]pyrimidine
CID 4562069
N-benzyl-N-(2-thienylmethyl)[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 4651918
4-(2-Thiophen-2-ylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 16303147
11-Benzo[e][1]benzofuran-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 11394548
11-(1-Benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25188858
11-(1-Benzofuran-2-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 44226203

Frequently Asked Questions

What is the IUPAC name of 4-[8-([1]benzothiolo[3,2-b]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[8-([1]benzothiolo[3,2-b]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 118245314) is 4-[8-([1]benzothiolo[3,2-b]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[8-([1]benzothiolo[3,2-b]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[8-([1]benzothiolo[3,2-b]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)oc1c(-c3ccc4oc5ccc(-c6ccnc7c6sc6ccccc67)cc5c4c3)ncnc12.
What is the InChIKey of 4-[8-([1]benzothiolo[3,2-b]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is LHGNPNGFZDIVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17N3O2S/c1-3-7-25-21(5-1)30-32(38-25)29(35-17-36-30)19-10-12-27-24(16-19)23-15-18(9-11-26(23)37-27)20-13-14-34-31-22-6-2-4-8-28(22)39-33(20)31/h1-17H.
What are the key properties of 4-[8-([1]benzothiolo[3,2-b]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
4-[8-([1]benzothiolo[3,2-b]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 519.59 g/mol, XLogP of 9.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-([1]benzothiolo[3,2-b]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118245314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).