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

C22H12ClFN4O2S — CID 171903194

IUPAC4-chloro-2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile
SMILESN#Cc1cc(C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C22H12ClFN4O2S/c23-15-6-16(24)12(8-25)5-14(15)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)
InChIKeyOGCDMDKVJGAJBZ-UHFFFAOYSA-N
MW450.88 g/mol
LogP4.48
Rot. Bonds2

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

4-chloro-2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile (PubChem CID 171903194) has the molecular formula C22H12ClFN4O2S and a molecular weight of 450.88 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile
PubChem CID171903194
Molecular FormulaC22H12ClFN4O2S
Molecular Weight450.88 g/mol
Exact Mass450.04
IUPAC Name4-chloro-2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile
SMILESN#Cc1cc(C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C22H12ClFN4O2S/c23-15-6-16(24)12(8-25)5-14(15)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)
InChIKeyOGCDMDKVJGAJBZ-UHFFFAOYSA-N
XLogP4.48
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile?
The IUPAC name of 4-chloro-2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile (CID 171903194) is 4-chloro-2-fluoro-5-(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-chloro-2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile?
The canonical SMILES for 4-chloro-2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile is N#Cc1cc(C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile?
The InChIKey is OGCDMDKVJGAJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClFN4O2S/c23-15-6-16(24)12(8-25)5-14(15)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-chloro-2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile?
4-chloro-2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile has a molecular weight of 450.88 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)benzonitrile is sourced from PubChem (CID 171903194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).