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

C33H25FN4O6S — CID 135876075

IUPAC6-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
SMILESCOc1ccc(C(=O)Cn2c(=O)c3cc(C4CC4)sc3n(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3F)c2=O)cc1
InChIInChI=1S/C33H25FN4O6S/c1-43-22-12-10-18(11-13-22)27(39)17-37-30(40)25-15-28(19-6-7-19)45-31(25)38(33(37)42)16-21-9-8-20(14-26(21)34)23-4-2-3-5-24(23)29-35-32(41)44-36-29/h2-5,8-15,19H,6-7,16-17H2,1H3,(H,35,36,41)
InChIKeyUHRONPPFACYWJT-UHFFFAOYSA-N
MW624.65 g/mol
LogP5.19
Rot. Bonds9

About 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

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 (PubChem CID 135876075) has the molecular formula C33H25FN4O6S and a molecular weight of 624.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID135876075
Molecular FormulaC33H25FN4O6S
Molecular Weight624.65 g/mol
Exact Mass624.15
IUPAC Name6-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
SMILESCOc1ccc(C(=O)Cn2c(=O)c3cc(C4CC4)sc3n(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3F)c2=O)cc1
InChIInChI=1S/C33H25FN4O6S/c1-43-22-12-10-18(11-13-22)27(39)17-37-30(40)25-15-28(19-6-7-19)45-31(25)38(33(37)42)16-21-9-8-20(14-26(21)34)23-4-2-3-5-24(23)29-35-32(41)44-36-29/h2-5,8-15,19H,6-7,16-17H2,1H3,(H,35,36,41)
InChIKeyUHRONPPFACYWJT-UHFFFAOYSA-N
XLogP5.19
TPSA129.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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
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
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
potassium;3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053199
3-(3,3-dimethyl-2-methylidenebutyl)-6-ethyl-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 136631584
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
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
N-[5-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-methoxybenzamide
CID 135895153
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
3-[2-[4-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 143677240
1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione
CID 136954097
potassium;3-[2-[3-fluoro-4-[[4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173038715

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)Cn2c(=O)c3cc(C4CC4)sc3n(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3F)c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is UHRONPPFACYWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN4O6S/c1-43-22-12-10-18(11-13-22)27(39)17-37-30(40)25-15-28(19-6-7-19)45-31(25)38(33(37)42)16-21-9-8-20(14-26(21)34)23-4-2-3-5-24(23)29-35-32(41)44-36-29/h2-5,8-15,19H,6-7,16-17H2,1H3,(H,35,36,41).
What are the key properties of 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?
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 has a molecular weight of 624.65 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135876075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).