2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine

C36H21NOS — CID 146262715

IUPAC2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc2c(c1)Oc1ccc(-c3ccc4sc5ccccc5c4n3)cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C36H21NOS/c1-4-12-26-23(9-1)24-10-2-5-13-27(24)36(26)28-14-6-7-15-31(28)38-32-19-17-22(21-29(32)36)30-18-20-34-35(37-30)25-11-3-8-16-33(25)39-34/h1-21H
InChIKeyGXPCSXWUZQALMW-UHFFFAOYSA-N
MW515.64 g/mol
LogP9.59
Rot. Bonds1

About 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine

2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine (PubChem CID 146262715) has the molecular formula C36H21NOS and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine
PubChem CID146262715
Molecular FormulaC36H21NOS
Molecular Weight515.64 g/mol
Exact Mass515.13
IUPAC Name2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc2c(c1)Oc1ccc(-c3ccc4sc5ccccc5c4n3)cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C36H21NOS/c1-4-12-26-23(9-1)24-10-2-5-13-27(24)36(26)28-14-6-7-15-31(28)38-32-19-17-22(21-29(32)36)30-18-20-34-35(37-30)25-11-3-8-16-33(25)39-34/h1-21H
InChIKeyGXPCSXWUZQALMW-UHFFFAOYSA-N
XLogP9.59
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[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 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine (CID 146262715) is 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine is c1ccc2c(c1)Oc1ccc(-c3ccc4sc5ccccc5c4n3)cc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is GXPCSXWUZQALMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21NOS/c1-4-12-26-23(9-1)24-10-2-5-13-27(24)36(26)28-14-6-7-15-31(28)38-32-19-17-22(21-29(32)36)30-18-20-34-35(37-30)25-11-3-8-16-33(25)39-34/h1-21H.
What are the key properties of 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine?
2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 515.64 g/mol, XLogP of 9.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 146262715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).