5-[3'-([1]benzothiolo[2,3-c]pyridin-5-yl)-9,9'-spirobi[xanthene]-3-yl]-[1]benzothiolo[2,3-c]pyridine

C47H26N2O2S2 — CID 118698562

IUPAC5-[3'-([1]benzothiolo[2,3-c]pyridin-5-yl)-9,9'-spirobi[xanthene]-3-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2c(c1)Oc1cc(-c3cccc4sc5cnccc5c34)ccc1C21c2ccccc2Oc2cc(-c3cccc4sc5cnccc5c34)ccc21
InChIInChI=1S/C47H26N2O2S2/c1-3-11-37-33(9-1)47(35-17-15-27(23-39(35)50-37)29-7-5-13-41-45(29)31-19-21-48-25-43(31)52-41)34-10-2-4-12-38(34)51-40-24-28(16-18-36(40)47)30-8-6-14-42-46(30)32-20-22-49-26-44(32)53-42/h1-26H
InChIKeyVJHIFLQXEPGQTP-UHFFFAOYSA-N
MW714.87 g/mol
LogP13.14
Rot. Bonds2

About 5-[3'-([1]benzothiolo[2,3-c]pyridin-5-yl)-9,9'-spirobi[xanthene]-3-yl]-[1]benzothiolo[2,3-c]pyridine

5-[3'-([1]benzothiolo[2,3-c]pyridin-5-yl)-9,9'-spirobi[xanthene]-3-yl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 118698562) has the molecular formula C47H26N2O2S2 and a molecular weight of 714.87 g/mol. Its IUPAC name is 5-[3'-([1]benzothiolo[2,3-c]pyridin-5-yl)-9,9'-spirobi[xanthene]-3-yl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-[3'-([1]benzothiolo[2,3-c]pyridin-5-yl)-9,9'-spirobi[xanthene]-3-yl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID118698562
Molecular FormulaC47H26N2O2S2
Molecular Weight714.87 g/mol
Exact Mass714.14
IUPAC Name5-[3'-([1]benzothiolo[2,3-c]pyridin-5-yl)-9,9'-spirobi[xanthene]-3-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2c(c1)Oc1cc(-c3cccc4sc5cnccc5c34)ccc1C21c2ccccc2Oc2cc(-c3cccc4sc5cnccc5c34)ccc21
InChIInChI=1S/C47H26N2O2S2/c1-3-11-37-33(9-1)47(35-17-15-27(23-39(35)50-37)29-7-5-13-41-45(29)31-19-21-48-25-43(31)52-41)34-10-2-4-12-38(34)51-40-24-28(16-18-36(40)47)30-8-6-14-42-46(30)32-20-22-49-26-44(32)53-42/h1-26H
InChIKeyVJHIFLQXEPGQTP-UHFFFAOYSA-N
XLogP13.14
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[3'-([1]benzothiolo[2,3-c]pyridin-5-yl)-9,9'-spirobi[xanthene]-3-yl]-[1]benzothiolo[2,3-c]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 5-[3'-([1]benzothiolo[2,3-c]pyridin-5-yl)-9,9'-spirobi[xanthene]-3-yl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 5-[3'-([1]benzothiolo[2,3-c]pyridin-5-yl)-9,9'-spirobi[xanthene]-3-yl]-[1]benzothiolo[2,3-c]pyridine (CID 118698562) is 5-[3'-([1]benzothiolo[2,3-c]pyridin-5-yl)-9,9'-spirobi[xanthene]-3-yl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 5-[3'-([1]benzothiolo[2,3-c]pyridin-5-yl)-9,9'-spirobi[xanthene]-3-yl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 5-[3'-([1]benzothiolo[2,3-c]pyridin-5-yl)-9,9'-spirobi[xanthene]-3-yl]-[1]benzothiolo[2,3-c]pyridine is c1ccc2c(c1)Oc1cc(-c3cccc4sc5cnccc5c34)ccc1C21c2ccccc2Oc2cc(-c3cccc4sc5cnccc5c34)ccc21.
What is the InChIKey of 5-[3'-([1]benzothiolo[2,3-c]pyridin-5-yl)-9,9'-spirobi[xanthene]-3-yl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is VJHIFLQXEPGQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26N2O2S2/c1-3-11-37-33(9-1)47(35-17-15-27(23-39(35)50-37)29-7-5-13-41-45(29)31-19-21-48-25-43(31)52-41)34-10-2-4-12-38(34)51-40-24-28(16-18-36(40)47)30-8-6-14-42-46(30)32-20-22-49-26-44(32)53-42/h1-26H.
What are the key properties of 5-[3'-([1]benzothiolo[2,3-c]pyridin-5-yl)-9,9'-spirobi[xanthene]-3-yl]-[1]benzothiolo[2,3-c]pyridine?
5-[3'-([1]benzothiolo[2,3-c]pyridin-5-yl)-9,9'-spirobi[xanthene]-3-yl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 714.87 g/mol, XLogP of 13.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3'-([1]benzothiolo[2,3-c]pyridin-5-yl)-9,9'-spirobi[xanthene]-3-yl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 118698562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).