3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C24H15ClN4O2S — CID 170772230

IUPAC3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1c(=O)n(-c2cncc3ccccc23)c(=O)c2sc(-c3ccccc3Cl)cc21
InChIInChI=1S/C24H15ClN4O2S/c25-18-9-4-3-8-17(18)21-12-19-22(32-21)23(30)29(24(31)28(19)11-5-10-26)20-14-27-13-15-6-1-2-7-16(15)20/h1-4,6-9,12-14H,5,11H2
InChIKeyZEWGXVXRQWPOOT-UHFFFAOYSA-N
MW458.93 g/mol
LogP5.00
Rot. Bonds4

About 3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772230) has the molecular formula C24H15ClN4O2S and a molecular weight of 458.93 g/mol. Its IUPAC name is 3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID170772230
Molecular FormulaC24H15ClN4O2S
Molecular Weight458.93 g/mol
Exact Mass458.06
IUPAC Name3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1c(=O)n(-c2cncc3ccccc23)c(=O)c2sc(-c3ccccc3Cl)cc21
InChIInChI=1S/C24H15ClN4O2S/c25-18-9-4-3-8-17(18)21-12-19-22(32-21)23(30)29(24(31)28(19)11-5-10-26)20-14-27-13-15-6-1-2-7-16(15)20/h1-4,6-9,12-14H,5,11H2
InChIKeyZEWGXVXRQWPOOT-UHFFFAOYSA-N
XLogP5.00
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772230) is 3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is N#CCCn1c(=O)n(-c2cncc3ccccc23)c(=O)c2sc(-c3ccccc3Cl)cc21.
What is the InChIKey of 3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is ZEWGXVXRQWPOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN4O2S/c25-18-9-4-3-8-17(18)21-12-19-22(32-21)23(30)29(24(31)28(19)11-5-10-26)20-14-27-13-15-6-1-2-7-16(15)20/h1-4,6-9,12-14H,5,11H2.
What are the key properties of 3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 458.93 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).