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

C22H12F2N4O2S — CID 171903107

IUPAC4,5-difluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile
SMILESN#Cc1cc(F)c(F)cc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C22H12F2N4O2S/c23-15-5-12(8-25)14(6-16(15)24)19-7-17-20(31-19)21(29)28(22(30)27-17)18-10-26-9-11-3-1-2-4-13(11)18/h1-7,9-10,17,20H,(H,27,30)
InChIKeyTWILPPILXWAZKI-UHFFFAOYSA-N
MW434.43 g/mol
LogP3.97
Rot. Bonds2

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

4,5-difluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile (PubChem CID 171903107) has the molecular formula C22H12F2N4O2S and a molecular weight of 434.43 g/mol. Its IUPAC name is 4,5-difluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile.

Molecular Properties

Compound Name4,5-difluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile
PubChem CID171903107
Molecular FormulaC22H12F2N4O2S
Molecular Weight434.43 g/mol
Exact Mass434.06
IUPAC Name4,5-difluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile
SMILESN#Cc1cc(F)c(F)cc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C22H12F2N4O2S/c23-15-5-12(8-25)14(6-16(15)24)19-7-17-20(31-19)21(29)28(22(30)27-17)18-10-26-9-11-3-1-2-4-13(11)18/h1-7,9-10,17,20H,(H,27,30)
InChIKeyTWILPPILXWAZKI-UHFFFAOYSA-N
XLogP3.97
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile?
The IUPAC name of 4,5-difluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile (CID 171903107) is 4,5-difluoro-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 4,5-difluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile?
The canonical SMILES for 4,5-difluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile is N#Cc1cc(F)c(F)cc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1.
What is the InChIKey of 4,5-difluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile?
The InChIKey is TWILPPILXWAZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F2N4O2S/c23-15-5-12(8-25)14(6-16(15)24)19-7-17-20(31-19)21(29)28(22(30)27-17)18-10-26-9-11-3-1-2-4-13(11)18/h1-7,9-10,17,20H,(H,27,30).
What are the key properties of 4,5-difluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile?
4,5-difluoro-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 434.43 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-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 171903107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).