2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile

C31H23F2N3O4S — CID 59351708

IUPAC2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile
SMILESCCc1cc2c(=O)n(CC(=O)c3ccc(OC)c(F)c3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3F)c2s1
InChIInChI=1S/C31H23F2N3O4S/c1-3-22-14-24-29(38)35(17-27(37)19-10-11-28(40-2)26(33)13-19)31(39)36(30(24)41-22)16-21-9-8-18(12-25(21)32)23-7-5-4-6-20(23)15-34/h4-14H,3,16-17H2,1-2H3
InChIKeyGGJIQCOVNRXXPO-UHFFFAOYSA-N
MW571.61 g/mol
LogP5.54
Rot. Bonds8

About 2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile

2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile (PubChem CID 59351708) has the molecular formula C31H23F2N3O4S and a molecular weight of 571.61 g/mol. Its IUPAC name is 2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile
PubChem CID59351708
Molecular FormulaC31H23F2N3O4S
Molecular Weight571.61 g/mol
Exact Mass571.14
IUPAC Name2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile
SMILESCCc1cc2c(=O)n(CC(=O)c3ccc(OC)c(F)c3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3F)c2s1
InChIInChI=1S/C31H23F2N3O4S/c1-3-22-14-24-29(38)35(17-27(37)19-10-11-28(40-2)26(33)13-19)31(39)36(30(24)41-22)16-21-9-8-18(12-25(21)32)23-7-5-4-6-20(23)15-34/h4-14H,3,16-17H2,1-2H3
InChIKeyGGJIQCOVNRXXPO-UHFFFAOYSA-N
XLogP5.54
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile with MolForge

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Related Compounds

2-[4-[[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile
CID 59351491
2-[4-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351828
potassium;6-ethyl-3-[2-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione;hydride
CID 173078790
3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
CID 59351466
2-[4-[[3-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxobutyl]-6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351764
6-cyclopropyl-1-[[2-fluoro-4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-oxoethyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 135876075
3-[2-[4-[[6-ethyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate;methane
CID 158154942
2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351461
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile
CID 60656990
[4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 46511422
[7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate
CID 59351822
2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile
CID 59351797

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile?
The IUPAC name of 2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile (CID 59351708) is 2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile?
The canonical SMILES for 2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile is CCc1cc2c(=O)n(CC(=O)c3ccc(OC)c(F)c3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3F)c2s1.
What is the InChIKey of 2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile?
The InChIKey is GGJIQCOVNRXXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N3O4S/c1-3-22-14-24-29(38)35(17-27(37)19-10-11-28(40-2)26(33)13-19)31(39)36(30(24)41-22)16-21-9-8-18(12-25(21)32)23-7-5-4-6-20(23)15-34/h4-14H,3,16-17H2,1-2H3.
What are the key properties of 2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile?
2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile has a molecular weight of 571.61 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile is sourced from PubChem (CID 59351708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).