4-[8-([1]benzothiolo[2,3-b]pyrazin-6-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine

C32H16N4OS2 — CID 118245526

IUPAC4-[8-([1]benzothiolo[2,3-b]pyrazin-6-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)sc1c(-c3ccc4oc5ccc(-c6cccc7c6sc6nccnc67)cc5c4c3)ncnc12
InChIInChI=1S/C32H16N4OS2/c1-2-7-26-20(4-1)28-31(38-26)27(35-16-36-28)18-9-11-25-23(15-18)22-14-17(8-10-24(22)37-25)19-5-3-6-21-29-32(39-30(19)21)34-13-12-33-29/h1-16H
InChIKeyNODOABAAKWDAST-UHFFFAOYSA-N
MW536.64 g/mol
LogP9.24
Rot. Bonds2

About 4-[8-([1]benzothiolo[2,3-b]pyrazin-6-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-[8-([1]benzothiolo[2,3-b]pyrazin-6-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118245526) has the molecular formula C32H16N4OS2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 4-[8-([1]benzothiolo[2,3-b]pyrazin-6-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[8-([1]benzothiolo[2,3-b]pyrazin-6-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118245526
Molecular FormulaC32H16N4OS2
Molecular Weight536.64 g/mol
Exact Mass536.08
IUPAC Name4-[8-([1]benzothiolo[2,3-b]pyrazin-6-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)sc1c(-c3ccc4oc5ccc(-c6cccc7c6sc6nccnc67)cc5c4c3)ncnc12
InChIInChI=1S/C32H16N4OS2/c1-2-7-26-20(4-1)28-31(38-26)27(35-16-36-28)18-9-11-25-23(15-18)22-14-17(8-10-24(22)37-25)19-5-3-6-21-29-32(39-30(19)21)34-13-12-33-29/h1-16H
InChIKeyNODOABAAKWDAST-UHFFFAOYSA-N
XLogP9.24
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-([1]benzothiolo[2,3-b]pyrazin-6-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[8-([1]benzothiolo[2,3-b]pyrazin-6-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 118245526) is 4-[8-([1]benzothiolo[2,3-b]pyrazin-6-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[8-([1]benzothiolo[2,3-b]pyrazin-6-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[8-([1]benzothiolo[2,3-b]pyrazin-6-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)sc1c(-c3ccc4oc5ccc(-c6cccc7c6sc6nccnc67)cc5c4c3)ncnc12.
What is the InChIKey of 4-[8-([1]benzothiolo[2,3-b]pyrazin-6-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is NODOABAAKWDAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N4OS2/c1-2-7-26-20(4-1)28-31(38-26)27(35-16-36-28)18-9-11-25-23(15-18)22-14-17(8-10-24(22)37-25)19-5-3-6-21-29-32(39-30(19)21)34-13-12-33-29/h1-16H.
What are the key properties of 4-[8-([1]benzothiolo[2,3-b]pyrazin-6-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-[8-([1]benzothiolo[2,3-b]pyrazin-6-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 536.64 g/mol, XLogP of 9.24, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-([1]benzothiolo[2,3-b]pyrazin-6-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118245526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).