6-[2-[8-([1]benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine

C38H20N4OS2 — CID 90250523

IUPAC6-[2-[8-([1]benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1cc2c(cn1)sc1ccc(-c3ccnc(-c4ccc5oc6ccc(-c7ccc8sc9ccncc9c8c7)cc6c5c4)n3)cc12
InChIInChI=1S/C38H20N4OS2/c1-5-32-26(15-21(1)22-3-7-35-29(16-22)30-19-39-13-11-36(30)44-35)27-18-24(2-6-33(27)43-32)38-41-14-10-31(42-38)23-4-8-34-28(17-23)25-9-12-40-20-37(25)45-34/h1-20H
InChIKeyUIIGSBKFCPCNPN-UHFFFAOYSA-N
MW612.74 g/mol
LogP10.90
Rot. Bonds3

About 6-[2-[8-([1]benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine

6-[2-[8-([1]benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 90250523) has the molecular formula C38H20N4OS2 and a molecular weight of 612.74 g/mol. Its IUPAC name is 6-[2-[8-([1]benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name6-[2-[8-([1]benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID90250523
Molecular FormulaC38H20N4OS2
Molecular Weight612.74 g/mol
Exact Mass612.11
IUPAC Name6-[2-[8-([1]benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1cc2c(cn1)sc1ccc(-c3ccnc(-c4ccc5oc6ccc(-c7ccc8sc9ccncc9c8c7)cc6c5c4)n3)cc12
InChIInChI=1S/C38H20N4OS2/c1-5-32-26(15-21(1)22-3-7-35-29(16-22)30-19-39-13-11-36(30)44-35)27-18-24(2-6-33(27)43-32)38-41-14-10-31(42-38)23-4-8-34-28(17-23)25-9-12-40-20-37(25)45-34/h1-20H
InChIKeyUIIGSBKFCPCNPN-UHFFFAOYSA-N
XLogP10.90
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[2-[8-([1]benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[8-([1]benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 6-[2-[8-([1]benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine (CID 90250523) is 6-[2-[8-([1]benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 6-[2-[8-([1]benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 6-[2-[8-([1]benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine is c1cc2c(cn1)sc1ccc(-c3ccnc(-c4ccc5oc6ccc(-c7ccc8sc9ccncc9c8c7)cc6c5c4)n3)cc12.
What is the InChIKey of 6-[2-[8-([1]benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is UIIGSBKFCPCNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N4OS2/c1-5-32-26(15-21(1)22-3-7-35-29(16-22)30-19-39-13-11-36(30)44-35)27-18-24(2-6-33(27)43-32)38-41-14-10-31(42-38)23-4-8-34-28(17-23)25-9-12-40-20-37(25)45-34/h1-20H.
What are the key properties of 6-[2-[8-([1]benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine?
6-[2-[8-([1]benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 612.74 g/mol, XLogP of 10.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[8-([1]benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 90250523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).