6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione

C26H18ClFN6O3S — CID 170772186

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4ccccc24)c(=O)n3Cc2ncn(C)n2)c(Cl)cc1F
InChIInChI=1S/C26H18ClFN6O3S/c1-32-13-30-23(31-32)12-33-19-9-22(16-7-21(37-2)18(28)8-17(16)27)38-24(19)25(35)34(26(33)36)20-11-29-10-14-5-3-4-6-15(14)20/h3-11,13H,12H2,1-2H3
InChIKeyJOQKFILYHXFRDS-UHFFFAOYSA-N
MW548.99 g/mol
LogP4.41
Rot. Bonds5

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170772186) has the molecular formula C26H18ClFN6O3S and a molecular weight of 548.99 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID170772186
Molecular FormulaC26H18ClFN6O3S
Molecular Weight548.99 g/mol
Exact Mass548.08
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4ccccc24)c(=O)n3Cc2ncn(C)n2)c(Cl)cc1F
InChIInChI=1S/C26H18ClFN6O3S/c1-32-13-30-23(31-32)12-33-19-9-22(16-7-21(37-2)18(28)8-17(16)27)38-24(19)25(35)34(26(33)36)20-11-29-10-14-5-3-4-6-15(14)20/h3-11,13H,12H2,1-2H3
InChIKeyJOQKFILYHXFRDS-UHFFFAOYSA-N
XLogP4.41
TPSA96.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.99
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

US20240116946, Example 689
CID 171903234
3-[6-(2-Chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-pyrimidin-5-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772193
6-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170772197
6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170772205
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(E)-2-[(1,2-dimethylimidazol-4-yl)methylideneamino]ethenyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772206
6-(2-Chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 170772214
3-[6-(2-Chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)thieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772219
6-(2-Chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-propylthieno[3,2-d]pyrimidine-2,4-dione
CID 170772221
3-[6-(2-Chloro-4-fluoro-5-methoxyphenyl)-3-(2,6-naphthyridin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772243
4-[6-(2-Chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]butanenitrile
CID 170772247
6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170772248
3-[6-(2-Chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772251

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione (CID 170772186) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4ccccc24)c(=O)n3Cc2ncn(C)n2)c(Cl)cc1F.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is JOQKFILYHXFRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN6O3S/c1-32-13-30-23(31-32)12-33-19-9-22(16-7-21(37-2)18(28)8-17(16)27)38-24(19)25(35)34(26(33)36)20-11-29-10-14-5-3-4-6-15(14)20/h3-11,13H,12H2,1-2H3.
What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 548.99 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170772186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).