N-[(2-chlorophenyl)methyl]-2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide

C20H17ClFN3O2S — CID 18579470

IUPACN-[(2-chlorophenyl)methyl]-2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2ccnc(SCC(=O)NCc3ccccc3Cl)c2=O)cc1F
InChIInChI=1S/C20H17ClFN3O2S/c1-13-6-7-15(10-17(13)22)25-9-8-23-19(20(25)27)28-12-18(26)24-11-14-4-2-3-5-16(14)21/h2-10H,11-12H2,1H3,(H,24,26)
InChIKeyVEKMAIVUACDAJB-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.74
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide

N-[(2-chlorophenyl)methyl]-2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide (PubChem CID 18579470) has the molecular formula C20H17ClFN3O2S and a molecular weight of 417.89 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
PubChem CID18579470
Molecular FormulaC20H17ClFN3O2S
Molecular Weight417.89 g/mol
Exact Mass417.07
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2ccnc(SCC(=O)NCc3ccccc3Cl)c2=O)cc1F
InChIInChI=1S/C20H17ClFN3O2S/c1-13-6-7-15(10-17(13)22)25-9-8-23-19(20(25)27)28-12-18(26)24-11-14-4-2-3-5-16(14)21/h2-10H,11-12H2,1H3,(H,24,26)
InChIKeyVEKMAIVUACDAJB-UHFFFAOYSA-N
XLogP3.74
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide (CID 18579470) is N-[(2-chlorophenyl)methyl]-2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide is Cc1ccc(-n2ccnc(SCC(=O)NCc3ccccc3Cl)c2=O)cc1F.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
The InChIKey is VEKMAIVUACDAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2S/c1-13-6-7-15(10-17(13)22)25-9-8-23-19(20(25)27)28-12-18(26)24-11-14-4-2-3-5-16(14)21/h2-10H,11-12H2,1H3,(H,24,26).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
N-[(2-chlorophenyl)methyl]-2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide has a molecular weight of 417.89 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide is sourced from PubChem (CID 18579470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).