N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide

C22H20FN3O2S — CID 46678551

IUPACN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide
SMILESCOc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CSc2ccccc2F)cc1
InChIInChI=1S/C22H20FN3O2S/c1-14-15(2)26(16-8-10-17(28-3)11-9-16)22(18(14)12-24)25-21(27)13-29-20-7-5-4-6-19(20)23/h4-11H,13H2,1-3H3,(H,25,27)
InChIKeyLLJILGBJSBRLDZ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.84
Rot. Bonds6

About N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide

N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide (PubChem CID 46678551) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide
PubChem CID46678551
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC NameN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide
SMILESCOc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CSc2ccccc2F)cc1
InChIInChI=1S/C22H20FN3O2S/c1-14-15(2)26(16-8-10-17(28-3)11-9-16)22(18(14)12-24)25-21(27)13-29-20-7-5-4-6-19(20)23/h4-11H,13H2,1-3H3,(H,25,27)
InChIKeyLLJILGBJSBRLDZ-UHFFFAOYSA-N
XLogP4.84
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide (CID 46678551) is N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide is COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CSc2ccccc2F)cc1.
What is the InChIKey of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide?
The InChIKey is LLJILGBJSBRLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-14-15(2)26(16-8-10-17(28-3)11-9-16)22(18(14)12-24)25-21(27)13-29-20-7-5-4-6-19(20)23/h4-11H,13H2,1-3H3,(H,25,27).
What are the key properties of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide?
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide has a molecular weight of 409.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 46678551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).