3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one

C25H25FN2OS2 — CID 126122854

IUPAC3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(SCc3ccccc3F)n(-c3ccc(C)c(C)c3)c(=O)c2c1C
InChIInChI=1S/C25H25FN2OS2/c1-5-8-21-17(4)22-23(31-21)27-25(30-14-18-9-6-7-10-20(18)26)28(24(22)29)19-12-11-15(2)16(3)13-19/h6-7,9-13H,5,8,14H2,1-4H3
InChIKeyJFNAZMRFJZZOFE-UHFFFAOYSA-N
MW452.62 g/mol
LogP6.76
Rot. Bonds6

About 3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one

3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one (PubChem CID 126122854) has the molecular formula C25H25FN2OS2 and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
PubChem CID126122854
Molecular FormulaC25H25FN2OS2
Molecular Weight452.62 g/mol
Exact Mass452.14
IUPAC Name3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(SCc3ccccc3F)n(-c3ccc(C)c(C)c3)c(=O)c2c1C
InChIInChI=1S/C25H25FN2OS2/c1-5-8-21-17(4)22-23(31-21)27-25(30-14-18-9-6-7-10-20(18)26)28(24(22)29)19-12-11-15(2)16(3)13-19/h6-7,9-13H,5,8,14H2,1-4H3
InChIKeyJFNAZMRFJZZOFE-UHFFFAOYSA-N
XLogP6.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethylphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126117785
N-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126120770
2-ethylsulfanyl-5-methyl-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126125058
5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126127945
3-(3,4-dimethylphenyl)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126123150
5-methyl-3-phenyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126117036
5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126120621
2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126121170
3-(4-chlorophenyl)-5-methyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126126190
3-(4-ethylphenyl)-2-ethylsulfanyl-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126128852
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 126116828
5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126115821

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one (CID 126122854) is 3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one is CCCc1sc2nc(SCc3ccccc3F)n(-c3ccc(C)c(C)c3)c(=O)c2c1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is JFNAZMRFJZZOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2OS2/c1-5-8-21-17(4)22-23(31-21)27-25(30-14-18-9-6-7-10-20(18)26)28(24(22)29)19-12-11-15(2)16(3)13-19/h6-7,9-13H,5,8,14H2,1-4H3.
What are the key properties of 3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one?
3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 452.62 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126122854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).