3-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-one

C17H16F2N2O2S — CID 144895683

IUPAC3-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(s1)NCN(C(C)C(=O)c1ccc(F)cc1F)C2=O
InChIInChI=1S/C17H16F2N2O2S/c1-3-11-7-13-16(24-11)20-8-21(17(13)23)9(2)15(22)12-5-4-10(18)6-14(12)19/h4-7,9,20H,3,8H2,1-2H3
InChIKeyPCCLLTFHNVTEGR-UHFFFAOYSA-N
MW350.39 g/mol
LogP3.69
Rot. Bonds4

About 3-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-one

3-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-one (PubChem CID 144895683) has the molecular formula C17H16F2N2O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is 3-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-one
PubChem CID144895683
Molecular FormulaC17H16F2N2O2S
Molecular Weight350.39 g/mol
Exact Mass350.09
IUPAC Name3-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(s1)NCN(C(C)C(=O)c1ccc(F)cc1F)C2=O
InChIInChI=1S/C17H16F2N2O2S/c1-3-11-7-13-16(24-11)20-8-21(17(13)23)9(2)15(22)12-5-4-10(18)6-14(12)19/h4-7,9,20H,3,8H2,1-2H3
InChIKeyPCCLLTFHNVTEGR-UHFFFAOYSA-N
XLogP3.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-one (CID 144895683) is 3-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-one is CCc1cc2c(s1)NCN(C(C)C(=O)c1ccc(F)cc1F)C2=O.
What is the InChIKey of 3-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-one?
The InChIKey is PCCLLTFHNVTEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O2S/c1-3-11-7-13-16(24-11)20-8-21(17(13)23)9(2)15(22)12-5-4-10(18)6-14(12)19/h4-7,9,20H,3,8H2,1-2H3.
What are the key properties of 3-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-one?
3-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-one has a molecular weight of 350.39 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-6-ethyl-1,2-dihydrothieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 144895683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).