5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile

C22H13FN4O2S — CID 171903101

IUPAC5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile
SMILESN#Cc1cc(F)ccc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C22H13FN4O2S/c23-14-5-6-16(13(7-14)9-24)19-8-17-20(30-19)21(28)27(22(29)26-17)18-11-25-10-12-3-1-2-4-15(12)18/h1-8,10-11,17,20H,(H,26,29)
InChIKeyKDGLYNKHVHPYGK-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.83
Rot. Bonds2

About 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile

5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile (PubChem CID 171903101) has the molecular formula C22H13FN4O2S and a molecular weight of 416.44 g/mol. Its IUPAC name is 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile
PubChem CID171903101
Molecular FormulaC22H13FN4O2S
Molecular Weight416.44 g/mol
Exact Mass416.07
IUPAC Name5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile
SMILESN#Cc1cc(F)ccc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C22H13FN4O2S/c23-14-5-6-16(13(7-14)9-24)19-8-17-20(30-19)21(28)27(22(29)26-17)18-11-25-10-12-3-1-2-4-15(12)18/h1-8,10-11,17,20H,(H,26,29)
InChIKeyKDGLYNKHVHPYGK-UHFFFAOYSA-N
XLogP3.83
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile?
The IUPAC name of 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile (CID 171903101) is 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile?
The canonical SMILES for 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile is N#Cc1cc(F)ccc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1.
What is the InChIKey of 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile?
The InChIKey is KDGLYNKHVHPYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN4O2S/c23-14-5-6-16(13(7-14)9-24)19-8-17-20(30-19)21(28)27(22(29)26-17)18-11-25-10-12-3-1-2-4-15(12)18/h1-8,10-11,17,20H,(H,26,29).
What are the key properties of 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile?
5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile has a molecular weight of 416.44 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile is sourced from PubChem (CID 171903101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).