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

C33H17N3O2S — CID 118245324

IUPAC4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-b]pyridine
SMILESc1ccc2c(c1)oc1c(-c3ccc4oc5ccc(-c6ncnc7c6sc6ccccc67)cc5c4c3)ccnc12
InChIInChI=1S/C33H17N3O2S/c1-3-7-25-21(5-1)30-32(38-25)20(13-14-34-30)18-9-11-26-23(15-18)24-16-19(10-12-27(24)37-26)29-33-31(36-17-35-29)22-6-2-4-8-28(22)39-33/h1-17H
InChIKeyZRTUXTIKOLQICS-UHFFFAOYSA-N
MW519.59 g/mol
LogP9.37
Rot. Bonds2

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

4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 118245324) has the molecular formula C33H17N3O2S and a molecular weight of 519.59 g/mol. Its IUPAC name is 4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-b]pyridine
PubChem CID118245324
Molecular FormulaC33H17N3O2S
Molecular Weight519.59 g/mol
Exact Mass519.10
IUPAC Name4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-b]pyridine
SMILESc1ccc2c(c1)oc1c(-c3ccc4oc5ccc(-c6ncnc7c6sc6ccccc67)cc5c4c3)ccnc12
InChIInChI=1S/C33H17N3O2S/c1-3-7-25-21(5-1)30-32(38-25)20(13-14-34-30)18-9-11-26-23(15-18)24-16-19(10-12-27(24)37-26)29-33-31(36-17-35-29)22-6-2-4-8-28(22)39-33/h1-17H
InChIKeyZRTUXTIKOLQICS-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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Frequently Asked Questions

What is the IUPAC name of 4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-b]pyridine (CID 118245324) is 4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-b]pyridine is c1ccc2c(c1)oc1c(-c3ccc4oc5ccc(-c6ncnc7c6sc6ccccc67)cc5c4c3)ccnc12.
What is the InChIKey of 4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-b]pyridine?
The InChIKey is ZRTUXTIKOLQICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17N3O2S/c1-3-7-25-21(5-1)30-32(38-25)20(13-14-34-30)18-9-11-26-23(15-18)24-16-19(10-12-27(24)37-26)29-33-31(36-17-35-29)22-6-2-4-8-28(22)39-33/h1-17H.
What are the key properties of 4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-b]pyridine?
4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-b]pyridine 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-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 118245324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).