2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile

C25H14FN5O2S — CID 170772823

IUPAC2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile
SMILESN#CCCn1c(=O)n(-c2cncc3cccc(F)c23)c(=O)c2sc(-c3ccccc3C#N)cc21
InChIInChI=1S/C25H14FN5O2S/c26-18-8-3-6-16-13-29-14-20(22(16)18)31-24(32)23-19(30(25(31)33)10-4-9-27)11-21(34-23)17-7-2-1-5-15(17)12-28/h1-3,5-8,11,13-14H,4,10H2
InChIKeyDIIAUSMUGOPHRV-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.35
Rot. Bonds4

About 2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile

2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile (PubChem CID 170772823) has the molecular formula C25H14FN5O2S and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile
PubChem CID170772823
Molecular FormulaC25H14FN5O2S
Molecular Weight467.49 g/mol
Exact Mass467.09
IUPAC Name2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile
SMILESN#CCCn1c(=O)n(-c2cncc3cccc(F)c23)c(=O)c2sc(-c3ccccc3C#N)cc21
InChIInChI=1S/C25H14FN5O2S/c26-18-8-3-6-16-13-29-14-20(22(16)18)31-24(32)23-19(30(25(31)33)10-4-9-27)11-21(34-23)17-7-2-1-5-15(17)12-28/h1-3,5-8,11,13-14H,4,10H2
InChIKeyDIIAUSMUGOPHRV-UHFFFAOYSA-N
XLogP4.35
TPSA104.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile (CID 170772823) is 2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile is N#CCCn1c(=O)n(-c2cncc3cccc(F)c23)c(=O)c2sc(-c3ccccc3C#N)cc21.
What is the InChIKey of 2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is DIIAUSMUGOPHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14FN5O2S/c26-18-8-3-6-16-13-29-14-20(22(16)18)31-24(32)23-19(30(25(31)33)10-4-9-27)11-21(34-23)17-7-2-1-5-15(17)12-28/h1-3,5-8,11,13-14H,4,10H2.
What are the key properties of 2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile?
2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 467.49 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 170772823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).