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

C33H18N4OS — CID 118517420

IUPAC8-([1]benzothiolo[3,2-b]pyridin-8-yl)-4-pyrido[4,3-b]indol-5-yl-[1]benzofuro[3,2-b]pyridine
SMILESc1cnc2c(c1)sc1ccc(-c3ccc4oc5c(-n6c7ccccc7c7cnccc76)ccnc5c4c3)cc12
InChIInChI=1S/C33H18N4OS/c1-2-5-25-21(4-1)24-18-34-14-11-26(24)37(25)27-12-15-36-32-22-16-19(7-9-28(22)38-33(27)32)20-8-10-29-23(17-20)31-30(39-29)6-3-13-35-31/h1-18H
InChIKeyQMZZWZFHOXVBQT-UHFFFAOYSA-N
MW518.60 g/mol
LogP8.90
Rot. Bonds2

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

8-([1]benzothiolo[3,2-b]pyridin-8-yl)-4-pyrido[4,3-b]indol-5-yl-[1]benzofuro[3,2-b]pyridine (PubChem CID 118517420) has the molecular formula C33H18N4OS and a molecular weight of 518.60 g/mol. Its IUPAC name is 8-([1]benzothiolo[3,2-b]pyridin-8-yl)-4-pyrido[4,3-b]indol-5-yl-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name8-([1]benzothiolo[3,2-b]pyridin-8-yl)-4-pyrido[4,3-b]indol-5-yl-[1]benzofuro[3,2-b]pyridine
PubChem CID118517420
Molecular FormulaC33H18N4OS
Molecular Weight518.60 g/mol
Exact Mass518.12
IUPAC Name8-([1]benzothiolo[3,2-b]pyridin-8-yl)-4-pyrido[4,3-b]indol-5-yl-[1]benzofuro[3,2-b]pyridine
SMILESc1cnc2c(c1)sc1ccc(-c3ccc4oc5c(-n6c7ccccc7c7cnccc76)ccnc5c4c3)cc12
InChIInChI=1S/C33H18N4OS/c1-2-5-25-21(4-1)24-18-34-14-11-26(24)37(25)27-12-15-36-32-22-16-19(7-9-28(22)38-33(27)32)20-8-10-29-23(17-20)31-30(39-29)6-3-13-35-31/h1-18H
InChIKeyQMZZWZFHOXVBQT-UHFFFAOYSA-N
XLogP8.90
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 8-([1]benzothiolo[3,2-b]pyridin-8-yl)-4-pyrido[4,3-b]indol-5-yl-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 8-([1]benzothiolo[3,2-b]pyridin-8-yl)-4-pyrido[4,3-b]indol-5-yl-[1]benzofuro[3,2-b]pyridine (CID 118517420) is 8-([1]benzothiolo[3,2-b]pyridin-8-yl)-4-pyrido[4,3-b]indol-5-yl-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 8-([1]benzothiolo[3,2-b]pyridin-8-yl)-4-pyrido[4,3-b]indol-5-yl-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 8-([1]benzothiolo[3,2-b]pyridin-8-yl)-4-pyrido[4,3-b]indol-5-yl-[1]benzofuro[3,2-b]pyridine is c1cnc2c(c1)sc1ccc(-c3ccc4oc5c(-n6c7ccccc7c7cnccc76)ccnc5c4c3)cc12.
What is the InChIKey of 8-([1]benzothiolo[3,2-b]pyridin-8-yl)-4-pyrido[4,3-b]indol-5-yl-[1]benzofuro[3,2-b]pyridine?
The InChIKey is QMZZWZFHOXVBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N4OS/c1-2-5-25-21(4-1)24-18-34-14-11-26(24)37(25)27-12-15-36-32-22-16-19(7-9-28(22)38-33(27)32)20-8-10-29-23(17-20)31-30(39-29)6-3-13-35-31/h1-18H.
What are the key properties of 8-([1]benzothiolo[3,2-b]pyridin-8-yl)-4-pyrido[4,3-b]indol-5-yl-[1]benzofuro[3,2-b]pyridine?
8-([1]benzothiolo[3,2-b]pyridin-8-yl)-4-pyrido[4,3-b]indol-5-yl-[1]benzofuro[3,2-b]pyridine has a molecular weight of 518.60 g/mol, XLogP of 8.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-([1]benzothiolo[3,2-b]pyridin-8-yl)-4-pyrido[4,3-b]indol-5-yl-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 118517420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).