2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone

C19H14ClFN2OS2 — CID 95918220

IUPAC2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone
SMILESO=C(CSc1cc(SCc2ccccc2Cl)ncn1)c1ccc(F)cc1
InChIInChI=1S/C19H14ClFN2OS2/c20-16-4-2-1-3-14(16)10-25-18-9-19(23-12-22-18)26-11-17(24)13-5-7-15(21)8-6-13/h1-9,12H,10-11H2
InChIKeyTWNZQBWMORKJAH-UHFFFAOYSA-N
MW404.92 g/mol
LogP5.54
Rot. Bonds7

About 2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone

2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone (PubChem CID 95918220) has the molecular formula C19H14ClFN2OS2 and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone
PubChem CID95918220
Molecular FormulaC19H14ClFN2OS2
Molecular Weight404.92 g/mol
Exact Mass404.02
IUPAC Name2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone
SMILESO=C(CSc1cc(SCc2ccccc2Cl)ncn1)c1ccc(F)cc1
InChIInChI=1S/C19H14ClFN2OS2/c20-16-4-2-1-3-14(16)10-25-18-9-19(23-12-22-18)26-11-17(24)13-5-7-15(21)8-6-13/h1-9,12H,10-11H2
InChIKeyTWNZQBWMORKJAH-UHFFFAOYSA-N
XLogP5.54
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.92
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine
CID 95918204
2-(2-chlorophenyl)sulfanyl-1-(4-fluorophenyl)ethanone
CID 43412234
N-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine
CID 95921288
1-(4-fluorophenyl)-2-quinazolin-4-ylsulfanylethanone
CID 2595063
N'-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-4-fluorobenzohydrazide
CID 9037919
1-phenyl-2-pyrimidin-4-ylsulfanylethanone
CID 63698362
1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone
CID 110278160
2-(6-chloropyrimidin-4-yl)-1-(4-fluorophenyl)ethanone
CID 18987685
3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid
CID 103290020
1-(4-fluorophenyl)-2-hydroxysulfanylethanone
CID 142999162
3-[(2-chlorophenyl)methylsulfinyl]-1-(4-fluorophenyl)propan-1-one
CID 103291170
5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid
CID 103290004

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone (CID 95918220) is 2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone is O=C(CSc1cc(SCc2ccccc2Cl)ncn1)c1ccc(F)cc1.
What is the InChIKey of 2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone?
The InChIKey is TWNZQBWMORKJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2OS2/c20-16-4-2-1-3-14(16)10-25-18-9-19(23-12-22-18)26-11-17(24)13-5-7-15(21)8-6-13/h1-9,12H,10-11H2.
What are the key properties of 2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone?
2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone has a molecular weight of 404.92 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 95918220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).