N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylphenyl]acetamide

C17H20N2O2S — CID 2082353

IUPACN-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2cc(C)n(C)c2C)cc1
InChIInChI=1S/C17H20N2O2S/c1-11-9-16(12(2)19(11)4)17(21)10-22-15-7-5-14(6-8-15)18-13(3)20/h5-9H,10H2,1-4H3,(H,18,20)
InChIKeyXGEMWHZHANBUHL-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.58
Rot. Bonds5

About N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylphenyl]acetamide

N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylphenyl]acetamide (PubChem CID 2082353) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylphenyl]acetamide
PubChem CID2082353
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC NameN-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2cc(C)n(C)c2C)cc1
InChIInChI=1S/C17H20N2O2S/c1-11-9-16(12(2)19(11)4)17(21)10-22-15-7-5-14(6-8-15)18-13(3)20/h5-9H,10H2,1-4H3,(H,18,20)
InChIKeyXGEMWHZHANBUHL-UHFFFAOYSA-N
XLogP3.58
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolecarboxamide
CID 2742285
N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolecarboxamide
CID 2742292
N-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 2102349
3-[3-[[2-oxo-2-(1,2,5-trimethyl-3-pyrrolyl)ethyl]thio]propyl]-1H-benzimidazol-2-one
CID 2079383
N-[4-[[2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]phenyl]acetamide
CID 2080432
N-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 2086773
N-[4-({2-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl}sulfanyl)phenyl]acetamide
CID 2111906
2,5-Dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide
CID 2123826
N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 2423353
3-(3-acetyl-2-methyl-5-phenyl-1H-pyrrol-1-yl)-N-(thien-2-ylmethyl)propanamide
CID 3241329
3-(3-acetyl-2-methyl-5-phenyl-1H-pyrrol-1-yl)-N-(tert-butyl)propanamide
CID 3665396
N-[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 4876177

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylphenyl]acetamide (CID 2082353) is N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(C)c2C)cc1.
What is the InChIKey of N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylphenyl]acetamide?
The InChIKey is XGEMWHZHANBUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-11-9-16(12(2)19(11)4)17(21)10-22-15-7-5-14(6-8-15)18-13(3)20/h5-9H,10H2,1-4H3,(H,18,20).
What are the key properties of N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylphenyl]acetamide?
N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylphenyl]acetamide has a molecular weight of 316.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 2082353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).