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

C21H16F2N2O2S — CID 18279409

IUPAC3-[[2-(difluoromethoxy)phenyl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(Cc3ccccc3OC(F)F)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H16F2N2O2S/c1-13-17(14-7-3-2-4-8-14)18-19(28-13)24-12-25(20(18)26)11-15-9-5-6-10-16(15)27-21(22)23/h2-10,12,21H,11H2,1H3
InChIKeyKKDXUEKKOFBNAZ-UHFFFAOYSA-N
MW398.43 g/mol
LogP5.08
Rot. Bonds5

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

3-[[2-(difluoromethoxy)phenyl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 18279409) has the molecular formula C21H16F2N2O2S and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)phenyl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)phenyl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID18279409
Molecular FormulaC21H16F2N2O2S
Molecular Weight398.43 g/mol
Exact Mass398.09
IUPAC Name3-[[2-(difluoromethoxy)phenyl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(Cc3ccccc3OC(F)F)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H16F2N2O2S/c1-13-17(14-7-3-2-4-8-14)18-19(28-13)24-12-25(20(18)26)11-15-9-5-6-10-16(15)27-21(22)23/h2-10,12,21H,11H2,1H3
InChIKeyKKDXUEKKOFBNAZ-UHFFFAOYSA-N
XLogP5.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 18279409) is 3-[[2-(difluoromethoxy)phenyl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2-(difluoromethoxy)phenyl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2-(difluoromethoxy)phenyl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(Cc3ccccc3OC(F)F)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 3-[[2-(difluoromethoxy)phenyl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is KKDXUEKKOFBNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O2S/c1-13-17(14-7-3-2-4-8-14)18-19(28-13)24-12-25(20(18)26)11-15-9-5-6-10-16(15)27-21(22)23/h2-10,12,21H,11H2,1H3.
What are the key properties of 3-[[2-(difluoromethoxy)phenyl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[[2-(difluoromethoxy)phenyl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 398.43 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)phenyl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18279409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).