3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione

C19H10F2N2O4S — CID 138991629

IUPAC3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2cc(-c3ccccc3)sc2c(=O)n1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H10F2N2O4S/c20-19(21)26-13-7-6-11(8-14(13)27-19)23-17(24)16-12(22-18(23)25)9-15(28-16)10-4-2-1-3-5-10/h1-9H,(H,22,25)
InChIKeyZHXYITABCOLPPP-UHFFFAOYSA-N
MW400.36 g/mol
LogP3.73
Rot. Bonds2

About 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 138991629) has the molecular formula C19H10F2N2O4S and a molecular weight of 400.36 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID138991629
Molecular FormulaC19H10F2N2O4S
Molecular Weight400.36 g/mol
Exact Mass400.03
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2cc(-c3ccccc3)sc2c(=O)n1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H10F2N2O4S/c20-19(21)26-13-7-6-11(8-14(13)27-19)23-17(24)16-12(22-18(23)25)9-15(28-16)10-4-2-1-3-5-10/h1-9H,(H,22,25)
InChIKeyZHXYITABCOLPPP-UHFFFAOYSA-N
XLogP3.73
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetate
CID 138991665
methyl 6-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)pyridine-3-carboxylate
CID 138991616
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole
CID 43394983
3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 94675169
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-1H-imidazole-2-thione
CID 81338890
5-fluoro-6-phenyl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-2,4-dione
CID 19896214
1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine
CID 175743127
6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 175627238
10-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368975
5-methyl-3,6-diphenyl-1H-pyrimidine-2,4-dione
CID 102443684
3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170773505
6-(2-chloro-5-methoxyphenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170772449

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 138991629) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=c1[nH]c2cc(-c3ccccc3)sc2c(=O)n1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ZHXYITABCOLPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F2N2O4S/c20-19(21)26-13-7-6-11(8-14(13)27-19)23-17(24)16-12(22-18(23)25)9-15(28-16)10-4-2-1-3-5-10/h1-9H,(H,22,25).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 400.36 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 138991629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).