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

C24H13ClF2N4O2S — CID 170772679

IUPAC3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1c(=O)n(-c2cncc3ccc(F)cc23)c(=O)c2sc(-c3ccc(F)cc3Cl)cc21
InChIInChI=1S/C24H13ClF2N4O2S/c25-18-9-15(27)4-5-16(18)21-10-19-22(34-21)23(32)31(24(33)30(19)7-1-6-28)20-12-29-11-13-2-3-14(26)8-17(13)20/h2-5,8-12H,1,7H2
InChIKeyKUJGELDJWRYZBH-UHFFFAOYSA-N
MW494.91 g/mol
LogP5.27
Rot. Bonds4

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

3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772679) has the molecular formula C24H13ClF2N4O2S and a molecular weight of 494.91 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID170772679
Molecular FormulaC24H13ClF2N4O2S
Molecular Weight494.91 g/mol
Exact Mass494.04
IUPAC Name3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1c(=O)n(-c2cncc3ccc(F)cc23)c(=O)c2sc(-c3ccc(F)cc3Cl)cc21
InChIInChI=1S/C24H13ClF2N4O2S/c25-18-9-15(27)4-5-16(18)21-10-19-22(34-21)23(32)31(24(33)30(19)7-1-6-28)20-12-29-11-13-2-3-14(26)8-17(13)20/h2-5,8-12H,1,7H2
InChIKeyKUJGELDJWRYZBH-UHFFFAOYSA-N
XLogP5.27
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.91
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772679) is 3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is N#CCCn1c(=O)n(-c2cncc3ccc(F)cc23)c(=O)c2sc(-c3ccc(F)cc3Cl)cc21.
What is the InChIKey of 3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is KUJGELDJWRYZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF2N4O2S/c25-18-9-15(27)4-5-16(18)21-10-19-22(34-21)23(32)31(24(33)30(19)7-1-6-28)20-12-29-11-13-2-3-14(26)8-17(13)20/h2-5,8-12H,1,7H2.
What are the key properties of 3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 494.91 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).