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

C23H15FN4O2S — CID 171903117

IUPAC2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methylbenzonitrile
SMILESCc1cc(F)c(C#N)cc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C23H15FN4O2S/c1-12-6-17(24)14(9-25)7-16(12)20-8-18-21(31-20)22(29)28(23(30)27-18)19-11-26-10-13-4-2-3-5-15(13)19/h2-8,10-11,18,21H,1H3,(H,27,30)
InChIKeyUFNIHEMWFIECKJ-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.14
Rot. Bonds2

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

2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methylbenzonitrile (PubChem CID 171903117) has the molecular formula C23H15FN4O2S and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methylbenzonitrile
PubChem CID171903117
Molecular FormulaC23H15FN4O2S
Molecular Weight430.46 g/mol
Exact Mass430.09
IUPAC Name2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methylbenzonitrile
SMILESCc1cc(F)c(C#N)cc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C23H15FN4O2S/c1-12-6-17(24)14(9-25)7-16(12)20-8-18-21(31-20)22(29)28(23(30)27-18)19-11-26-10-13-4-2-3-5-15(13)19/h2-8,10-11,18,21H,1H3,(H,27,30)
InChIKeyUFNIHEMWFIECKJ-UHFFFAOYSA-N
XLogP4.14
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methylbenzonitrile?
The IUPAC name of 2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methylbenzonitrile (CID 171903117) is 2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methylbenzonitrile.
What is the SMILES notation for 2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methylbenzonitrile?
The canonical SMILES for 2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methylbenzonitrile is Cc1cc(F)c(C#N)cc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1.
What is the InChIKey of 2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methylbenzonitrile?
The InChIKey is UFNIHEMWFIECKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN4O2S/c1-12-6-17(24)14(9-25)7-16(12)20-8-18-21(31-20)22(29)28(23(30)27-18)19-11-26-10-13-4-2-3-5-15(13)19/h2-8,10-11,18,21H,1H3,(H,27,30).
What are the key properties of 2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methylbenzonitrile?
2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methylbenzonitrile has a molecular weight of 430.46 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methylbenzonitrile is sourced from PubChem (CID 171903117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).