2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C20H14F2N2OS — CID 28889437

IUPAC2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(-c4c(F)cccc4F)[nH]c(=O)c23)cc1
InChIInChI=1S/C20H14F2N2OS/c1-10-6-8-12(9-7-10)15-11(2)26-20-17(15)19(25)23-18(24-20)16-13(21)4-3-5-14(16)22/h3-9H,1-2H3,(H,23,24,25)
InChIKeyIRMRLYSMRIRZEM-UHFFFAOYSA-N
MW368.41 g/mol
LogP5.21
Rot. Bonds2

About 2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28889437) has the molecular formula C20H14F2N2OS and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28889437
Molecular FormulaC20H14F2N2OS
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(-c4c(F)cccc4F)[nH]c(=O)c23)cc1
InChIInChI=1S/C20H14F2N2OS/c1-10-6-8-12(9-7-10)15-11(2)26-20-17(15)19(25)23-18(24-20)16-13(21)4-3-5-14(16)22/h3-9H,1-2H3,(H,23,24,25)
InChIKeyIRMRLYSMRIRZEM-UHFFFAOYSA-N
XLogP5.21
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.41
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 28889437) is 2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2c(C)sc3nc(-c4c(F)cccc4F)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IRMRLYSMRIRZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2OS/c1-10-6-8-12(9-7-10)15-11(2)26-20-17(15)19(25)23-18(24-20)16-13(21)4-3-5-14(16)22/h3-9H,1-2H3,(H,23,24,25).
What are the key properties of 2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 368.41 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28889437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).