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

C33H17N3O2S — CID 118245312

IUPAC4-[8-([1]benzothiolo[3,2-c]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3ccc4oc5ccc(-c6cncc7c6sc6ccccc67)cc5c4c3)ncnc12
InChIInChI=1S/C33H17N3O2S/c1-3-7-26-21(6-1)31-32(38-26)30(35-17-36-31)19-10-12-28-23(14-19)22-13-18(9-11-27(22)37-28)24-15-34-16-25-20-5-2-4-8-29(20)39-33(24)25/h1-17H
InChIKeyIRPHVDLILLWXKV-UHFFFAOYSA-N
MW519.59 g/mol
LogP9.37
Rot. Bonds2

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

4-[8-([1]benzothiolo[3,2-c]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118245312) has the molecular formula C33H17N3O2S and a molecular weight of 519.59 g/mol. Its IUPAC name is 4-[8-([1]benzothiolo[3,2-c]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[8-([1]benzothiolo[3,2-c]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID118245312
Molecular FormulaC33H17N3O2S
Molecular Weight519.59 g/mol
Exact Mass519.10
IUPAC Name4-[8-([1]benzothiolo[3,2-c]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3ccc4oc5ccc(-c6cncc7c6sc6ccccc67)cc5c4c3)ncnc12
InChIInChI=1S/C33H17N3O2S/c1-3-7-26-21(6-1)31-32(38-26)30(35-17-36-31)19-10-12-28-23(14-19)22-13-18(9-11-27(22)37-28)24-15-34-16-25-20-5-2-4-8-29(20)39-33(24)25/h1-17H
InChIKeyIRPHVDLILLWXKV-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-c]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[8-([1]benzothiolo[3,2-c]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 118245312) is 4-[8-([1]benzothiolo[3,2-c]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[8-([1]benzothiolo[3,2-c]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[8-([1]benzothiolo[3,2-c]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)oc1c(-c3ccc4oc5ccc(-c6cncc7c6sc6ccccc67)cc5c4c3)ncnc12.
What is the InChIKey of 4-[8-([1]benzothiolo[3,2-c]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is IRPHVDLILLWXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17N3O2S/c1-3-7-26-21(6-1)31-32(38-26)30(35-17-36-31)19-10-12-28-23(14-19)22-13-18(9-11-27(22)37-28)24-15-34-16-25-20-5-2-4-8-29(20)39-33(24)25/h1-17H.
What are the key properties of 4-[8-([1]benzothiolo[3,2-c]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
4-[8-([1]benzothiolo[3,2-c]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-c]pyridin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118245312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).