2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylsulfanylphenyl)acetamide

C20H18FN3O2S2 — CID 135952790

IUPAC2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3F)n2)c1
InChIInChI=1S/C20H18FN3O2S2/c1-27-16-7-4-6-14(9-16)22-18(25)10-15-11-19(26)24-20(23-15)28-12-13-5-2-3-8-17(13)21/h2-9,11H,10,12H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyGZKWRFXDTKLWFT-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.10
Rot. Bonds7

About 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 135952790) has the molecular formula C20H18FN3O2S2 and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID135952790
Molecular FormulaC20H18FN3O2S2
Molecular Weight415.52 g/mol
Exact Mass415.08
IUPAC Name2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3F)n2)c1
InChIInChI=1S/C20H18FN3O2S2/c1-27-16-7-4-6-14(9-16)22-18(25)10-15-11-19(26)24-20(23-15)28-12-13-5-2-3-8-17(13)21/h2-9,11H,10,12H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyGZKWRFXDTKLWFT-UHFFFAOYSA-N
XLogP4.10
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 135952790) is 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3F)n2)c1.
What is the InChIKey of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is GZKWRFXDTKLWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S2/c1-27-16-7-4-6-14(9-16)22-18(25)10-15-11-19(26)24-20(23-15)28-12-13-5-2-3-8-17(13)21/h2-9,11H,10,12H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 415.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 135952790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).