11-[3,5-bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline

C43H23N3OS2 — CID 138662772

IUPAC11-[3,5-bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline
SMILESc1ccc2c(-c3cc(-c4cccc5c4sc4cccnc45)cc(-c4cccc5c4sc4cccnc45)c3)c3oc4ccccc4c3nc2c1
InChIInChI=1S/C43H23N3OS2/c1-3-15-33-29(9-1)37(41-40(46-33)30-10-2-4-16-34(30)47-41)26-22-24(27-11-5-13-31-38-35(48-42(27)31)17-7-19-44-38)21-25(23-26)28-12-6-14-32-39-36(49-43(28)32)18-8-20-45-39/h1-23H
InChIKeyTYWVAESNISSFHW-UHFFFAOYSA-N
MW661.81 g/mol
LogP12.66
Rot. Bonds3

About 11-[3,5-bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline

11-[3,5-bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline (PubChem CID 138662772) has the molecular formula C43H23N3OS2 and a molecular weight of 661.81 g/mol. Its IUPAC name is 11-[3,5-bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline.

Molecular Properties

Compound Name11-[3,5-bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline
PubChem CID138662772
Molecular FormulaC43H23N3OS2
Molecular Weight661.81 g/mol
Exact Mass661.13
IUPAC Name11-[3,5-bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline
SMILESc1ccc2c(-c3cc(-c4cccc5c4sc4cccnc45)cc(-c4cccc5c4sc4cccnc45)c3)c3oc4ccccc4c3nc2c1
InChIInChI=1S/C43H23N3OS2/c1-3-15-33-29(9-1)37(41-40(46-33)30-10-2-4-16-34(30)47-41)26-22-24(27-11-5-13-31-38-35(48-42(27)31)17-7-19-44-38)21-25(23-26)28-12-6-14-32-39-36(49-43(28)32)18-8-20-45-39/h1-23H
InChIKeyTYWVAESNISSFHW-UHFFFAOYSA-N
XLogP12.66
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-[3,5-bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[3,5-bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline?
The IUPAC name of 11-[3,5-bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline (CID 138662772) is 11-[3,5-bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline.
What is the SMILES notation for 11-[3,5-bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline?
The canonical SMILES for 11-[3,5-bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline is c1ccc2c(-c3cc(-c4cccc5c4sc4cccnc45)cc(-c4cccc5c4sc4cccnc45)c3)c3oc4ccccc4c3nc2c1.
What is the InChIKey of 11-[3,5-bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline?
The InChIKey is TYWVAESNISSFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N3OS2/c1-3-15-33-29(9-1)37(41-40(46-33)30-10-2-4-16-34(30)47-41)26-22-24(27-11-5-13-31-38-35(48-42(27)31)17-7-19-44-38)21-25(23-26)28-12-6-14-32-39-36(49-43(28)32)18-8-20-45-39/h1-23H.
What are the key properties of 11-[3,5-bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline?
11-[3,5-bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline has a molecular weight of 661.81 g/mol, XLogP of 12.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3,5-bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline is sourced from PubChem (CID 138662772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).