N-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

C22H21FN2O2S — CID 2111906

IUPACN-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)cc1
InChIInChI=1S/C22H21FN2O2S/c1-14-12-19(15(2)25(14)21-7-5-4-6-20(21)23)22(27)13-28-18-10-8-17(9-11-18)24-16(3)26/h4-12H,13H2,1-3H3,(H,24,26)
InChIKeyMGZWLXSSVYYBCV-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.17
Rot. Bonds6

About N-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

N-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide (PubChem CID 2111906) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
PubChem CID2111906
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC NameN-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)cc1
InChIInChI=1S/C22H21FN2O2S/c1-14-12-19(15(2)25(14)21-7-5-4-6-20(21)23)22(27)13-28-18-10-8-17(9-11-18)24-16(3)26/h4-12H,13H2,1-3H3,(H,24,26)
InChIKeyMGZWLXSSVYYBCV-UHFFFAOYSA-N
XLogP5.17
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide (CID 2111906) is N-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)cc1.
What is the InChIKey of N-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The InChIKey is MGZWLXSSVYYBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c1-14-12-19(15(2)25(14)21-7-5-4-6-20(21)23)22(27)13-28-18-10-8-17(9-11-18)24-16(3)26/h4-12H,13H2,1-3H3,(H,24,26).
What are the key properties of N-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
N-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide has a molecular weight of 396.49 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 2111906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).