2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile

C26H16FN5O2S — CID 170773368

IUPAC2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile
SMILESCc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4ccccc24)c(=O)n3CCC#N)c(C#N)cc1F
InChIInChI=1S/C26H16FN5O2S/c1-15-9-19(17(12-29)10-20(15)27)23-11-21-24(35-23)25(33)32(26(34)31(21)8-4-7-28)22-14-30-13-16-5-2-3-6-18(16)22/h2-3,5-6,9-11,13-14H,4,8H2,1H3
InChIKeyGVPABOWYVXDVBD-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.66
Rot. Bonds4

About 2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile

2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile (PubChem CID 170773368) has the molecular formula C26H16FN5O2S and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile
PubChem CID170773368
Molecular FormulaC26H16FN5O2S
Molecular Weight481.51 g/mol
Exact Mass481.10
IUPAC Name2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile
SMILESCc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4ccccc24)c(=O)n3CCC#N)c(C#N)cc1F
InChIInChI=1S/C26H16FN5O2S/c1-15-9-19(17(12-29)10-20(15)27)23-11-21-24(35-23)25(33)32(26(34)31(21)8-4-7-28)22-14-30-13-16-5-2-3-6-18(16)22/h2-3,5-6,9-11,13-14H,4,8H2,1H3
InChIKeyGVPABOWYVXDVBD-UHFFFAOYSA-N
XLogP4.66
TPSA104.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile 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

3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772230
2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile
CID 170772823
4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile
CID 170772247
2-[3-(5-chloro-4-methyl-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile
CID 170773033
3-[6-(2-chlorophenyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171424770
2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile
CID 170773071
3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772261
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170773944
3-[6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170773803
5-[6-bromo-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-4-methylpyridine-3-carbonitrile
CID 170773070
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile
CID 170773590
2-[3-[(1E,4Z)-5-amino-4-methyl-1-(methylideneamino)-3-methyliminopenta-1,4-dien-2-yl]-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-fluoro-5-methylbenzonitrile;2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile
CID 170772442

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile?
The IUPAC name of 2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile (CID 170773368) is 2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile?
The canonical SMILES for 2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile is Cc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4ccccc24)c(=O)n3CCC#N)c(C#N)cc1F.
What is the InChIKey of 2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile?
The InChIKey is GVPABOWYVXDVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16FN5O2S/c1-15-9-19(17(12-29)10-20(15)27)23-11-21-24(35-23)25(33)32(26(34)31(21)8-4-7-28)22-14-30-13-16-5-2-3-6-18(16)22/h2-3,5-6,9-11,13-14H,4,8H2,1H3.
What are the key properties of 2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile?
2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile has a molecular weight of 481.51 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 170773368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).