2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C21H18ClFN2OS2 — CID 18563052

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2c(nc(SCc3c(F)cccc3Cl)n1CCc1ccccc1)CCS2
InChIInChI=1S/C21H18ClFN2OS2/c22-16-7-4-8-17(23)15(16)13-28-21-24-18-10-12-27-19(18)20(26)25(21)11-9-14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeyXPEJRXFKXXSXSH-UHFFFAOYSA-N
MW432.97 g/mol
LogP5.22
Rot. Bonds6

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 18563052) has the molecular formula C21H18ClFN2OS2 and a molecular weight of 432.97 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID18563052
Molecular FormulaC21H18ClFN2OS2
Molecular Weight432.97 g/mol
Exact Mass432.05
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2c(nc(SCc3c(F)cccc3Cl)n1CCc1ccccc1)CCS2
InChIInChI=1S/C21H18ClFN2OS2/c22-16-7-4-8-17(23)15(16)13-28-21-24-18-10-12-27-19(18)20(26)25(21)11-9-14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeyXPEJRXFKXXSXSH-UHFFFAOYSA-N
XLogP5.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.97
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563289
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 4112310
3-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197606
3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207795
2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 6624314
3-(2-methoxyethyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197631
N-[[(2R)-oxolan-2-yl]methyl]-2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 27558267
ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 20902279
2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7475441
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 20902198
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365218
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one
CID 7364280

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 18563052) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is O=c1c2c(nc(SCc3c(F)cccc3Cl)n1CCc1ccccc1)CCS2.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is XPEJRXFKXXSXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2OS2/c22-16-7-4-8-17(23)15(16)13-28-21-24-18-10-12-27-19(18)20(26)25(21)11-9-14-5-2-1-3-6-14/h1-8H,9-13H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 432.97 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 18563052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).