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

C22H13FN4O2S — CID 171903114

IUPAC4-fluoro-3-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile
SMILESN#Cc1ccc(F)c(C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c1
InChIInChI=1S/C22H13FN4O2S/c23-16-6-5-12(9-24)7-15(16)19-8-17-20(30-19)21(28)27(22(29)26-17)18-11-25-10-13-3-1-2-4-14(13)18/h1-8,10-11,17,20H,(H,26,29)
InChIKeyZABUPTPSIIMVQP-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.83
Rot. Bonds2

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

4-fluoro-3-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile (PubChem CID 171903114) has the molecular formula C22H13FN4O2S and a molecular weight of 416.44 g/mol. Its IUPAC name is 4-fluoro-3-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile
PubChem CID171903114
Molecular FormulaC22H13FN4O2S
Molecular Weight416.44 g/mol
Exact Mass416.07
IUPAC Name4-fluoro-3-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile
SMILESN#Cc1ccc(F)c(C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c1
InChIInChI=1S/C22H13FN4O2S/c23-16-6-5-12(9-24)7-15(16)19-8-17-20(30-19)21(28)27(22(29)26-17)18-11-25-10-13-3-1-2-4-14(13)18/h1-8,10-11,17,20H,(H,26,29)
InChIKeyZABUPTPSIIMVQP-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 4-fluoro-3-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile?
The IUPAC name of 4-fluoro-3-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile (CID 171903114) is 4-fluoro-3-(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 4-fluoro-3-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile?
The canonical SMILES for 4-fluoro-3-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile is N#Cc1ccc(F)c(C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c1.
What is the InChIKey of 4-fluoro-3-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile?
The InChIKey is ZABUPTPSIIMVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN4O2S/c23-16-6-5-12(9-24)7-15(16)19-8-17-20(30-19)21(28)27(22(29)26-17)18-11-25-10-13-3-1-2-4-14(13)18/h1-8,10-11,17,20H,(H,26,29).
What are the key properties of 4-fluoro-3-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile?
4-fluoro-3-(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 4-fluoro-3-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile is sourced from PubChem (CID 171903114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).