N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide

C19H22N2O2S — CID 2423353

IUPACN-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide
SMILESC=CCn1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C
InChIInChI=1S/C19H22N2O2S/c1-5-10-21-13(2)11-18(14(21)3)19(23)12-24-17-8-6-16(7-9-17)20-15(4)22/h5-9,11H,1,10,12H2,2-4H3,(H,20,22)
InChIKeyQQXQDPNDCHIKLB-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.22
Rot. Bonds7

About N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide

N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide (PubChem CID 2423353) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide
PubChem CID2423353
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide
SMILESC=CCn1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C
InChIInChI=1S/C19H22N2O2S/c1-5-10-21-13(2)11-18(14(21)3)19(23)12-24-17-8-6-16(7-9-17)20-15(4)22/h5-9,11H,1,10,12H2,2-4H3,(H,20,22)
InChIKeyQQXQDPNDCHIKLB-UHFFFAOYSA-N
XLogP4.22
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 2111906
2,5-Dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide
CID 2123826
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
2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide
CID 17483813

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide (CID 2423353) is N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide is C=CCn1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C.
What is the InChIKey of N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
The InChIKey is QQXQDPNDCHIKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-5-10-21-13(2)11-18(14(21)3)19(23)12-24-17-8-6-16(7-9-17)20-15(4)22/h5-9,11H,1,10,12H2,2-4H3,(H,20,22).
What are the key properties of N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide has a molecular weight of 342.46 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 2423353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).