8-[3-[3-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-[1]benzofuro[3,2-b]pyridine

C45H26N4OS — CID 118700108

IUPAC8-[3-[3-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-[1]benzofuro[3,2-b]pyridine
SMILESc1cc(-c2cc(-c3ccc4oc5cccnc5c4c3)cc(-n3c4ccccc4c4cnccc43)c2)cc(-c2ccc3sc4ccncc4c3c2)c1
InChIInChI=1S/C45H26N4OS/c1-2-8-39-34(7-1)37-25-46-17-14-40(37)49(39)33-21-31(20-32(22-33)30-10-12-41-36(24-30)45-42(50-41)9-4-16-48-45)28-6-3-5-27(19-28)29-11-13-43-35(23-29)38-26-47-18-15-44(38)51-43/h1-26H
InChIKeyYGNGLCHFDAHNSD-UHFFFAOYSA-N
MW670.80 g/mol
LogP12.24
Rot. Bonds4

About 8-[3-[3-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-[1]benzofuro[3,2-b]pyridine

8-[3-[3-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 118700108) has the molecular formula C45H26N4OS and a molecular weight of 670.80 g/mol. Its IUPAC name is 8-[3-[3-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name8-[3-[3-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-[1]benzofuro[3,2-b]pyridine
PubChem CID118700108
Molecular FormulaC45H26N4OS
Molecular Weight670.80 g/mol
Exact Mass670.18
IUPAC Name8-[3-[3-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-[1]benzofuro[3,2-b]pyridine
SMILESc1cc(-c2cc(-c3ccc4oc5cccnc5c4c3)cc(-n3c4ccccc4c4cnccc43)c2)cc(-c2ccc3sc4ccncc4c3c2)c1
InChIInChI=1S/C45H26N4OS/c1-2-8-39-34(7-1)37-25-46-17-14-40(37)49(39)33-21-31(20-32(22-33)30-10-12-41-36(24-30)45-42(50-41)9-4-16-48-45)28-6-3-5-27(19-28)29-11-13-43-35(23-29)38-26-47-18-15-44(38)51-43/h1-26H
InChIKeyYGNGLCHFDAHNSD-UHFFFAOYSA-N
XLogP12.24
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[3-[3-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-[1]benzofuro[3,2-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 8-[3-[3-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-[1]benzofuro[3,2-b]pyridine (CID 118700108) is 8-[3-[3-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 8-[3-[3-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 8-[3-[3-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-[1]benzofuro[3,2-b]pyridine is c1cc(-c2cc(-c3ccc4oc5cccnc5c4c3)cc(-n3c4ccccc4c4cnccc43)c2)cc(-c2ccc3sc4ccncc4c3c2)c1.
What is the InChIKey of 8-[3-[3-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-[1]benzofuro[3,2-b]pyridine?
The InChIKey is YGNGLCHFDAHNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-2-8-39-34(7-1)37-25-46-17-14-40(37)49(39)33-21-31(20-32(22-33)30-10-12-41-36(24-30)45-42(50-41)9-4-16-48-45)28-6-3-5-27(19-28)29-11-13-43-35(23-29)38-26-47-18-15-44(38)51-43/h1-26H.
What are the key properties of 8-[3-[3-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-[1]benzofuro[3,2-b]pyridine?
8-[3-[3-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-[1]benzofuro[3,2-b]pyridine has a molecular weight of 670.80 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 118700108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).