3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione

C12H6F2N2O2S — CID 94675169

IUPAC3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2ccsc2c(=O)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C12H6F2N2O2S/c13-7-2-1-6(5-8(7)14)16-11(17)10-9(3-4-19-10)15-12(16)18/h1-5H,(H,15,18)
InChIKeyDNJURVFWFGBZST-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.02
Rot. Bonds1

About 3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 94675169) has the molecular formula C12H6F2N2O2S and a molecular weight of 280.25 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID94675169
Molecular FormulaC12H6F2N2O2S
Molecular Weight280.25 g/mol
Exact Mass280.01
IUPAC Name3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2ccsc2c(=O)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C12H6F2N2O2S/c13-7-2-1-6(5-8(7)14)16-11(17)10-9(3-4-19-10)15-12(16)18/h1-5H,(H,15,18)
InChIKeyDNJURVFWFGBZST-UHFFFAOYSA-N
XLogP2.02
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 94675169) is 3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=c1[nH]c2ccsc2c(=O)n1-c1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is DNJURVFWFGBZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N2O2S/c13-7-2-1-6(5-8(7)14)16-11(17)10-9(3-4-19-10)15-12(16)18/h1-5H,(H,15,18).
What are the key properties of 3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 280.25 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 94675169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).