3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C24H13BrClFN4O2S — CID 170772261

IUPAC3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1c(=O)n(-c2cncc3ccc(Br)cc23)c(=O)c2sc(-c3ccc(F)cc3Cl)cc21
InChIInChI=1S/C24H13BrClFN4O2S/c25-14-3-2-13-11-29-12-20(17(13)8-14)31-23(32)22-19(30(24(31)33)7-1-6-28)10-21(34-22)16-5-4-15(27)9-18(16)26/h2-5,8-12H,1,7H2
InChIKeyJJBOMBJHYQUOQW-UHFFFAOYSA-N
MW555.82 g/mol
LogP5.90
Rot. Bonds4

About 3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772261) has the molecular formula C24H13BrClFN4O2S and a molecular weight of 555.82 g/mol. Its IUPAC name is 3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID170772261
Molecular FormulaC24H13BrClFN4O2S
Molecular Weight555.82 g/mol
Exact Mass553.96
IUPAC Name3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1c(=O)n(-c2cncc3ccc(Br)cc23)c(=O)c2sc(-c3ccc(F)cc3Cl)cc21
InChIInChI=1S/C24H13BrClFN4O2S/c25-14-3-2-13-11-29-12-20(17(13)8-14)31-23(32)22-19(30(24(31)33)7-1-6-28)10-21(34-22)16-5-4-15(27)9-18(16)26/h2-5,8-12H,1,7H2
InChIKeyJJBOMBJHYQUOQW-UHFFFAOYSA-N
XLogP5.90
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.82
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772261) is 3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is N#CCCn1c(=O)n(-c2cncc3ccc(Br)cc23)c(=O)c2sc(-c3ccc(F)cc3Cl)cc21.
What is the InChIKey of 3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is JJBOMBJHYQUOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrClFN4O2S/c25-14-3-2-13-11-29-12-20(17(13)8-14)31-23(32)22-19(30(24(31)33)7-1-6-28)10-21(34-22)16-5-4-15(27)9-18(16)26/h2-5,8-12H,1,7H2.
What are the key properties of 3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 555.82 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).