6,7-dimethoxy-4-(2-pyridin-3-ylethynyl)-3-thiophen-3-ylisochromen-1-one

C22H15NO4S — CID 25058350

IUPAC6,7-dimethoxy-4-(2-pyridin-3-ylethynyl)-3-thiophen-3-ylisochromen-1-one
SMILESCOc1cc2c(C#Cc3cccnc3)c(-c3ccsc3)oc(=O)c2cc1OC
InChIInChI=1S/C22H15NO4S/c1-25-19-10-17-16(6-5-14-4-3-8-23-12-14)21(15-7-9-28-13-15)27-22(24)18(17)11-20(19)26-2/h3-4,7-13H,1-2H3
InChIKeyVTZXNKGTSVLQBZ-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.33
Rot. Bonds3

About 6,7-dimethoxy-4-(2-pyridin-3-ylethynyl)-3-thiophen-3-ylisochromen-1-one

6,7-dimethoxy-4-(2-pyridin-3-ylethynyl)-3-thiophen-3-ylisochromen-1-one (PubChem CID 25058350) has the molecular formula C22H15NO4S and a molecular weight of 389.43 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(2-pyridin-3-ylethynyl)-3-thiophen-3-ylisochromen-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-4-(2-pyridin-3-ylethynyl)-3-thiophen-3-ylisochromen-1-one
PubChem CID25058350
Molecular FormulaC22H15NO4S
Molecular Weight389.43 g/mol
Exact Mass389.07
IUPAC Name6,7-dimethoxy-4-(2-pyridin-3-ylethynyl)-3-thiophen-3-ylisochromen-1-one
SMILESCOc1cc2c(C#Cc3cccnc3)c(-c3ccsc3)oc(=O)c2cc1OC
InChIInChI=1S/C22H15NO4S/c1-25-19-10-17-16(6-5-14-4-3-8-23-12-14)21(15-7-9-28-13-15)27-22(24)18(17)11-20(19)26-2/h3-4,7-13H,1-2H3
InChIKeyVTZXNKGTSVLQBZ-UHFFFAOYSA-N
XLogP4.33
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(2-pyridin-3-ylethynyl)-3-thiophen-3-ylisochromen-1-one?
The IUPAC name of 6,7-dimethoxy-4-(2-pyridin-3-ylethynyl)-3-thiophen-3-ylisochromen-1-one (CID 25058350) is 6,7-dimethoxy-4-(2-pyridin-3-ylethynyl)-3-thiophen-3-ylisochromen-1-one.
What is the SMILES notation for 6,7-dimethoxy-4-(2-pyridin-3-ylethynyl)-3-thiophen-3-ylisochromen-1-one?
The canonical SMILES for 6,7-dimethoxy-4-(2-pyridin-3-ylethynyl)-3-thiophen-3-ylisochromen-1-one is COc1cc2c(C#Cc3cccnc3)c(-c3ccsc3)oc(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-(2-pyridin-3-ylethynyl)-3-thiophen-3-ylisochromen-1-one?
The InChIKey is VTZXNKGTSVLQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4S/c1-25-19-10-17-16(6-5-14-4-3-8-23-12-14)21(15-7-9-28-13-15)27-22(24)18(17)11-20(19)26-2/h3-4,7-13H,1-2H3.
What are the key properties of 6,7-dimethoxy-4-(2-pyridin-3-ylethynyl)-3-thiophen-3-ylisochromen-1-one?
6,7-dimethoxy-4-(2-pyridin-3-ylethynyl)-3-thiophen-3-ylisochromen-1-one has a molecular weight of 389.43 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(2-pyridin-3-ylethynyl)-3-thiophen-3-ylisochromen-1-one is sourced from PubChem (CID 25058350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).