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

C24H14ClFN4O2S — CID 171424770

IUPAC3-[6-(2-chlorophenyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1c(=O)n(-c2cncc3cccc(F)c23)c(=O)c2sc(-c3ccccc3Cl)cc21
InChIInChI=1S/C24H14ClFN4O2S/c25-16-7-2-1-6-15(16)20-11-18-22(33-20)23(31)30(24(32)29(18)10-4-9-27)19-13-28-12-14-5-3-8-17(26)21(14)19/h1-3,5-8,11-13H,4,10H2
InChIKeyCJBBSFWNILWLJW-UHFFFAOYSA-N
MW476.92 g/mol
LogP5.14
Rot. Bonds4

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

3-[6-(2-chlorophenyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171424770) has the molecular formula C24H14ClFN4O2S and a molecular weight of 476.92 g/mol. Its IUPAC name is 3-[6-(2-chlorophenyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chlorophenyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID171424770
Molecular FormulaC24H14ClFN4O2S
Molecular Weight476.92 g/mol
Exact Mass476.05
IUPAC Name3-[6-(2-chlorophenyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1c(=O)n(-c2cncc3cccc(F)c23)c(=O)c2sc(-c3ccccc3Cl)cc21
InChIInChI=1S/C24H14ClFN4O2S/c25-16-7-2-1-6-15(16)20-11-18-22(33-20)23(31)30(24(32)29(18)10-4-9-27)19-13-28-12-14-5-3-8-17(26)21(14)19/h1-3,5-8,11-13H,4,10H2
InChIKeyCJBBSFWNILWLJW-UHFFFAOYSA-N
XLogP5.14
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile
CID 170772823
3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772230
3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772228
3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772404
3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772261
2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile
CID 170773368
4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile
CID 170772247
2-[3-(5-chloro-4-methyl-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile
CID 170773033
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170773944
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772598
2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile
CID 170773071
6-(2-chlorophenyl)-1-(cyclopentylmethyl)-3-isoquinolin-4-ylthieno[3,2-d]pyrimidine-2,4-dione
CID 170773167

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chlorophenyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chlorophenyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171424770) is 3-[6-(2-chlorophenyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-chlorophenyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chlorophenyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is N#CCCn1c(=O)n(-c2cncc3cccc(F)c23)c(=O)c2sc(-c3ccccc3Cl)cc21.
What is the InChIKey of 3-[6-(2-chlorophenyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is CJBBSFWNILWLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClFN4O2S/c25-16-7-2-1-6-15(16)20-11-18-22(33-20)23(31)30(24(32)29(18)10-4-9-27)19-13-28-12-14-5-3-8-17(26)21(14)19/h1-3,5-8,11-13H,4,10H2.
What are the key properties of 3-[6-(2-chlorophenyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chlorophenyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 476.92 g/mol, XLogP of 5.14, 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-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171424770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).