3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

C21H14F2N2O2S — CID 7456747

IUPAC3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)c3ccc(F)c(F)c3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H14F2N2O2S/c1-12-18(13-5-3-2-4-6-13)19-20(28-12)24-11-25(21(19)27)10-17(26)14-7-8-15(22)16(23)9-14/h2-9,11H,10H2,1H3
InChIKeyDGPVJBGYUNENHX-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.59
Rot. Bonds4

About 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 7456747) has the molecular formula C21H14F2N2O2S and a molecular weight of 396.42 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID7456747
Molecular FormulaC21H14F2N2O2S
Molecular Weight396.42 g/mol
Exact Mass396.07
IUPAC Name3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)c3ccc(F)c(F)c3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H14F2N2O2S/c1-12-18(13-5-3-2-4-6-13)19-20(28-12)24-11-25(21(19)27)10-17(26)14-7-8-15(22)16(23)9-14/h2-9,11H,10H2,1H3
InChIKeyDGPVJBGYUNENHX-UHFFFAOYSA-N
XLogP4.59
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 23408920
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 8635039
6-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7456786
N-(4-fluorophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 2792734
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylethyl)acetamide
CID 1193253
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7595329
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 40824782
N-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864080
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide
CID 7732059
2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide
CID 40824148
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 17425485

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 7456747) is 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC(=O)c3ccc(F)c(F)c3)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DGPVJBGYUNENHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O2S/c1-12-18(13-5-3-2-4-6-13)19-20(28-12)24-11-25(21(19)27)10-17(26)14-7-8-15(22)16(23)9-14/h2-9,11H,10H2,1H3.
What are the key properties of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 396.42 g/mol, XLogP of 4.59, 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-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7456747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).