2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one

C21H16F2N2OS2 — CID 2429363

IUPAC2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(C)c(-n2c(SC(F)F)nc3cc(-c4ccccc4)sc3c2=O)c1
InChIInChI=1S/C21H16F2N2OS2/c1-12-8-9-13(2)16(10-12)25-19(26)18-15(24-21(25)28-20(22)23)11-17(27-18)14-6-4-3-5-7-14/h3-11,20H,1-2H3
InChIKeyZRRIOZLJOYPTAD-UHFFFAOYSA-N
MW414.50 g/mol
LogP6.05
Rot. Bonds4

About 2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one

2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one (PubChem CID 2429363) has the molecular formula C21H16F2N2OS2 and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one
PubChem CID2429363
Molecular FormulaC21H16F2N2OS2
Molecular Weight414.50 g/mol
Exact Mass414.07
IUPAC Name2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(C)c(-n2c(SC(F)F)nc3cc(-c4ccccc4)sc3c2=O)c1
InChIInChI=1S/C21H16F2N2OS2/c1-12-8-9-13(2)16(10-12)25-19(26)18-15(24-21(25)28-20(22)23)11-17(27-18)14-6-4-3-5-7-14/h3-11,20H,1-2H3
InChIKeyZRRIOZLJOYPTAD-UHFFFAOYSA-N
XLogP6.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,5-dimethylphenyl)-2-[2-(4-methylphenoxy)ethylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 2432748
3-(2,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 4225363
3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 46384815
3-methyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850364
3-methyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850370
2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 50828460
(2R)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7896158
2-(difluoromethylsulfanyl)-3-phenylthieno[3,2-d]pyrimidin-4-one
CID 1490199
3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 7896163
(2S)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)propanamide
CID 8983530
2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46623339
2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one
CID 42883572

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one (CID 2429363) is 2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one is Cc1ccc(C)c(-n2c(SC(F)F)nc3cc(-c4ccccc4)sc3c2=O)c1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZRRIOZLJOYPTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2OS2/c1-12-8-9-13(2)16(10-12)25-19(26)18-15(24-21(25)28-20(22)23)11-17(27-18)14-6-4-3-5-7-14/h3-11,20H,1-2H3.
What are the key properties of 2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one?
2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 414.50 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-3-(2,5-dimethylphenyl)-6-phenylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2429363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).