8-chloro-2-(pyridine-3-carbonyl)benzo[f][1]benzothiole-4,9-dione

C18H8ClNO3S — CID 127026850

IUPAC8-chloro-2-(pyridine-3-carbonyl)benzo[f][1]benzothiole-4,9-dione
SMILESO=C(c1cccnc1)c1cc2c(s1)C(=O)c1c(Cl)cccc1C2=O
InChIInChI=1S/C18H8ClNO3S/c19-12-5-1-4-10-14(12)17(23)18-11(16(10)22)7-13(24-18)15(21)9-3-2-6-20-8-9/h1-8H
InChIKeyFNTVCSIWKXLVLG-UHFFFAOYSA-N
MW353.79 g/mol
LogP3.80
Rot. Bonds2

About 8-chloro-2-(pyridine-3-carbonyl)benzo[f][1]benzothiole-4,9-dione

8-chloro-2-(pyridine-3-carbonyl)benzo[f][1]benzothiole-4,9-dione (PubChem CID 127026850) has the molecular formula C18H8ClNO3S and a molecular weight of 353.79 g/mol. Its IUPAC name is 8-chloro-2-(pyridine-3-carbonyl)benzo[f][1]benzothiole-4,9-dione.

Molecular Properties

Compound Name8-chloro-2-(pyridine-3-carbonyl)benzo[f][1]benzothiole-4,9-dione
PubChem CID127026850
Molecular FormulaC18H8ClNO3S
Molecular Weight353.79 g/mol
Exact Mass352.99
IUPAC Name8-chloro-2-(pyridine-3-carbonyl)benzo[f][1]benzothiole-4,9-dione
SMILESO=C(c1cccnc1)c1cc2c(s1)C(=O)c1c(Cl)cccc1C2=O
InChIInChI=1S/C18H8ClNO3S/c19-12-5-1-4-10-14(12)17(23)18-11(16(10)22)7-13(24-18)15(21)9-3-2-6-20-8-9/h1-8H
InChIKeyFNTVCSIWKXLVLG-UHFFFAOYSA-N
XLogP3.80
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(pyridine-3-carbonyl)benzo[f][1]benzothiole-4,9-dione?
The IUPAC name of 8-chloro-2-(pyridine-3-carbonyl)benzo[f][1]benzothiole-4,9-dione (CID 127026850) is 8-chloro-2-(pyridine-3-carbonyl)benzo[f][1]benzothiole-4,9-dione.
What is the SMILES notation for 8-chloro-2-(pyridine-3-carbonyl)benzo[f][1]benzothiole-4,9-dione?
The canonical SMILES for 8-chloro-2-(pyridine-3-carbonyl)benzo[f][1]benzothiole-4,9-dione is O=C(c1cccnc1)c1cc2c(s1)C(=O)c1c(Cl)cccc1C2=O.
What is the InChIKey of 8-chloro-2-(pyridine-3-carbonyl)benzo[f][1]benzothiole-4,9-dione?
The InChIKey is FNTVCSIWKXLVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8ClNO3S/c19-12-5-1-4-10-14(12)17(23)18-11(16(10)22)7-13(24-18)15(21)9-3-2-6-20-8-9/h1-8H.
What are the key properties of 8-chloro-2-(pyridine-3-carbonyl)benzo[f][1]benzothiole-4,9-dione?
8-chloro-2-(pyridine-3-carbonyl)benzo[f][1]benzothiole-4,9-dione has a molecular weight of 353.79 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(pyridine-3-carbonyl)benzo[f][1]benzothiole-4,9-dione is sourced from PubChem (CID 127026850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).