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

C23H15FN4O3S — CID 171903028

IUPAC2-[3-(5-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5cccc(F)c45)C(=O)C3S2)c1
InChIInChI=1S/C23H15FN4O3S/c1-31-14-6-5-12(9-25)15(7-14)19-8-17-21(32-19)22(29)28(23(30)27-17)18-11-26-10-13-3-2-4-16(24)20(13)18/h2-8,10-11,17,21H,1H3,(H,27,30)
InChIKeyYPWJGVIYZFWVTR-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.84
Rot. Bonds3

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

2-[3-(5-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile (PubChem CID 171903028) has the molecular formula C23H15FN4O3S and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-[3-(5-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[3-(5-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
PubChem CID171903028
Molecular FormulaC23H15FN4O3S
Molecular Weight446.46 g/mol
Exact Mass446.08
IUPAC Name2-[3-(5-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5cccc(F)c45)C(=O)C3S2)c1
InChIInChI=1S/C23H15FN4O3S/c1-31-14-6-5-12(9-25)15(7-14)19-8-17-21(32-19)22(29)28(23(30)27-17)18-11-26-10-13-3-2-4-16(24)20(13)18/h2-8,10-11,17,21H,1H3,(H,27,30)
InChIKeyYPWJGVIYZFWVTR-UHFFFAOYSA-N
XLogP3.84
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile
CID 171903075
6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903144
6-(2-chloro-5-methoxyphenyl)-3-(7-methoxyisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903183
6-(2-chloro-5-methoxyphenyl)-3-(3-methylthieno[2,3-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903168
7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile
CID 171903527
6-(4-fluoro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903043
6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903260
6-(2-chlorophenyl)-3-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903029
6-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903133
6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903165
6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902699
2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile
CID 171902896

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The IUPAC name of 2-[3-(5-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile (CID 171903028) is 2-[3-(5-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[3-(5-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The canonical SMILES for 2-[3-(5-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile is COc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5cccc(F)c45)C(=O)C3S2)c1.
What is the InChIKey of 2-[3-(5-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The InChIKey is YPWJGVIYZFWVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN4O3S/c1-31-14-6-5-12(9-25)15(7-14)19-8-17-21(32-19)22(29)28(23(30)27-17)18-11-26-10-13-3-2-4-16(24)20(13)18/h2-8,10-11,17,21H,1H3,(H,27,30).
What are the key properties of 2-[3-(5-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
2-[3-(5-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile has a molecular weight of 446.46 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 171903028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).