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

C41H24N2O2S — CID 118698680

IUPAC5-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3cc(-c4cccc5sc6cnccc6c45)ccc32)nc1
InChIInChI=1S/C41H24N2O2S/c1-3-12-34-29(9-1)41(30-10-2-4-13-35(30)45-37-23-26(16-18-32(37)41)33-11-5-6-20-43-33)31-17-15-25(22-36(31)44-34)27-8-7-14-38-40(27)28-19-21-42-24-39(28)46-38/h1-24H
InChIKeyUINBTEFKKLKSEA-UHFFFAOYSA-N
MW608.72 g/mol
LogP10.77
Rot. Bonds2

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

5-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 118698680) has the molecular formula C41H24N2O2S and a molecular weight of 608.72 g/mol. Its IUPAC name is 5-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID118698680
Molecular FormulaC41H24N2O2S
Molecular Weight608.72 g/mol
Exact Mass608.16
IUPAC Name5-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3cc(-c4cccc5sc6cnccc6c45)ccc32)nc1
InChIInChI=1S/C41H24N2O2S/c1-3-12-34-29(9-1)41(30-10-2-4-13-35(30)45-37-23-26(16-18-32(37)41)33-11-5-6-20-43-33)31-17-15-25(22-36(31)44-34)27-8-7-14-38-40(27)28-19-21-42-24-39(28)46-38/h1-24H
InChIKeyUINBTEFKKLKSEA-UHFFFAOYSA-N
XLogP10.77
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 5-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)-[1]benzothiolo[2,3-c]pyridine (CID 118698680) is 5-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 5-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 5-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)-[1]benzothiolo[2,3-c]pyridine is c1ccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3cc(-c4cccc5sc6cnccc6c45)ccc32)nc1.
What is the InChIKey of 5-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is UINBTEFKKLKSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N2O2S/c1-3-12-34-29(9-1)41(30-10-2-4-13-35(30)45-37-23-26(16-18-32(37)41)33-11-5-6-20-43-33)31-17-15-25(22-36(31)44-34)27-8-7-14-38-40(27)28-19-21-42-24-39(28)46-38/h1-24H.
What are the key properties of 5-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)-[1]benzothiolo[2,3-c]pyridine?
5-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 608.72 g/mol, XLogP of 10.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 118698680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).