6-(3-chlorophenyl)-5-oxo-[1,4]dithiino[2,3-d]pyridazine-2,3-dicarbonitrile

C14H5ClN4OS2 — CID 18991299

IUPAC6-(3-chlorophenyl)-5-oxo-[1,4]dithiino[2,3-d]pyridazine-2,3-dicarbonitrile
SMILESN#CC1=C(C#N)Sc2c(cnn(-c3cccc(Cl)c3)c2=O)S1
InChIInChI=1S/C14H5ClN4OS2/c15-8-2-1-3-9(4-8)19-14(20)13-12(7-18-19)21-10(5-16)11(6-17)22-13/h1-4,7H
InChIKeyJDGNVEXXAPGSGM-UHFFFAOYSA-N
MW344.81 g/mol
LogP3.34
Rot. Bonds1

About 6-(3-chlorophenyl)-5-oxo-[1,4]dithiino[2,3-d]pyridazine-2,3-dicarbonitrile

6-(3-chlorophenyl)-5-oxo-[1,4]dithiino[2,3-d]pyridazine-2,3-dicarbonitrile (PubChem CID 18991299) has the molecular formula C14H5ClN4OS2 and a molecular weight of 344.81 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-5-oxo-[1,4]dithiino[2,3-d]pyridazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name6-(3-chlorophenyl)-5-oxo-[1,4]dithiino[2,3-d]pyridazine-2,3-dicarbonitrile
PubChem CID18991299
Molecular FormulaC14H5ClN4OS2
Molecular Weight344.81 g/mol
Exact Mass343.96
IUPAC Name6-(3-chlorophenyl)-5-oxo-[1,4]dithiino[2,3-d]pyridazine-2,3-dicarbonitrile
SMILESN#CC1=C(C#N)Sc2c(cnn(-c3cccc(Cl)c3)c2=O)S1
InChIInChI=1S/C14H5ClN4OS2/c15-8-2-1-3-9(4-8)19-14(20)13-12(7-18-19)21-10(5-16)11(6-17)22-13/h1-4,7H
InChIKeyJDGNVEXXAPGSGM-UHFFFAOYSA-N
XLogP3.34
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-5-oxo-[1,4]dithiino[2,3-d]pyridazine-2,3-dicarbonitrile?
The IUPAC name of 6-(3-chlorophenyl)-5-oxo-[1,4]dithiino[2,3-d]pyridazine-2,3-dicarbonitrile (CID 18991299) is 6-(3-chlorophenyl)-5-oxo-[1,4]dithiino[2,3-d]pyridazine-2,3-dicarbonitrile.
What is the SMILES notation for 6-(3-chlorophenyl)-5-oxo-[1,4]dithiino[2,3-d]pyridazine-2,3-dicarbonitrile?
The canonical SMILES for 6-(3-chlorophenyl)-5-oxo-[1,4]dithiino[2,3-d]pyridazine-2,3-dicarbonitrile is N#CC1=C(C#N)Sc2c(cnn(-c3cccc(Cl)c3)c2=O)S1.
What is the InChIKey of 6-(3-chlorophenyl)-5-oxo-[1,4]dithiino[2,3-d]pyridazine-2,3-dicarbonitrile?
The InChIKey is JDGNVEXXAPGSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5ClN4OS2/c15-8-2-1-3-9(4-8)19-14(20)13-12(7-18-19)21-10(5-16)11(6-17)22-13/h1-4,7H.
What are the key properties of 6-(3-chlorophenyl)-5-oxo-[1,4]dithiino[2,3-d]pyridazine-2,3-dicarbonitrile?
6-(3-chlorophenyl)-5-oxo-[1,4]dithiino[2,3-d]pyridazine-2,3-dicarbonitrile has a molecular weight of 344.81 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-5-oxo-[1,4]dithiino[2,3-d]pyridazine-2,3-dicarbonitrile is sourced from PubChem (CID 18991299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).