2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)thioxanthen-9-one

C22H15NO3S — CID 24747906

IUPAC2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)thioxanthen-9-one
SMILESCOc1cc2sc3ccc(C#Cc4ccccn4)cc3c(=O)c2cc1OC
InChIInChI=1S/C22H15NO3S/c1-25-18-12-17-21(13-19(18)26-2)27-20-9-7-14(11-16(20)22(17)24)6-8-15-5-3-4-10-23-15/h3-5,7,9-13H,1-2H3
InChIKeyCJWJIWNHSQKFPU-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.23
Rot. Bonds2

About 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)thioxanthen-9-one

2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)thioxanthen-9-one (PubChem CID 24747906) has the molecular formula C22H15NO3S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)thioxanthen-9-one.

Molecular Properties

Compound Name2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)thioxanthen-9-one
PubChem CID24747906
Molecular FormulaC22H15NO3S
Molecular Weight373.43 g/mol
Exact Mass373.08
IUPAC Name2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)thioxanthen-9-one
SMILESCOc1cc2sc3ccc(C#Cc4ccccn4)cc3c(=O)c2cc1OC
InChIInChI=1S/C22H15NO3S/c1-25-18-12-17-21(13-19(18)26-2)27-20-9-7-14(11-16(20)22(17)24)6-8-15-5-3-4-10-23-15/h3-5,7,9-13H,1-2H3
InChIKeyCJWJIWNHSQKFPU-UHFFFAOYSA-N
XLogP4.23
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)thioxanthen-9-one?
The IUPAC name of 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)thioxanthen-9-one (CID 24747906) is 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)thioxanthen-9-one.
What is the SMILES notation for 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)thioxanthen-9-one?
The canonical SMILES for 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)thioxanthen-9-one is COc1cc2sc3ccc(C#Cc4ccccn4)cc3c(=O)c2cc1OC.
What is the InChIKey of 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)thioxanthen-9-one?
The InChIKey is CJWJIWNHSQKFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3S/c1-25-18-12-17-21(13-19(18)26-2)27-20-9-7-14(11-16(20)22(17)24)6-8-15-5-3-4-10-23-15/h3-5,7,9-13H,1-2H3.
What are the key properties of 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)thioxanthen-9-one?
2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)thioxanthen-9-one has a molecular weight of 373.43 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-7-(2-pyridin-2-ylethynyl)thioxanthen-9-one is sourced from PubChem (CID 24747906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).