3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one

C16H12F2N2O2S — CID 17425485

IUPAC3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CC(=O)c3ccc(F)c(F)c3)cnc2s1
InChIInChI=1S/C16H12F2N2O2S/c1-2-10-6-11-15(23-10)19-8-20(16(11)22)7-14(21)9-3-4-12(17)13(18)5-9/h3-6,8H,2,7H2,1H3
InChIKeyYQRXQGLFCARPQG-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.18
Rot. Bonds4

About 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one

3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 17425485) has the molecular formula C16H12F2N2O2S and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
PubChem CID17425485
Molecular FormulaC16H12F2N2O2S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CC(=O)c3ccc(F)c(F)c3)cnc2s1
InChIInChI=1S/C16H12F2N2O2S/c1-2-10-6-11-15(23-10)19-8-20(16(11)22)7-14(21)9-3-4-12(17)13(18)5-9/h3-6,8H,2,7H2,1H3
InChIKeyYQRXQGLFCARPQG-UHFFFAOYSA-N
XLogP3.18
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one (CID 17425485) is 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(CC(=O)c3ccc(F)c(F)c3)cnc2s1.
What is the InChIKey of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is YQRXQGLFCARPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O2S/c1-2-10-6-11-15(23-10)19-8-20(16(11)22)7-14(21)9-3-4-12(17)13(18)5-9/h3-6,8H,2,7H2,1H3.
What are the key properties of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 334.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17425485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).