N-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide

C21H21NO2S — CID 78627476

IUPACN-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(SCc2ccco2)c2ccccc2)c1
InChIInChI=1S/C21H21NO2S/c1-15-10-11-16(2)19(13-15)22-21(23)20(17-7-4-3-5-8-17)25-14-18-9-6-12-24-18/h3-13,20H,14H2,1-2H3,(H,22,23)
InChIKeyRSPXIBKNLSAXKN-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.51
Rot. Bonds6

About N-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide

N-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide (PubChem CID 78627476) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide
PubChem CID78627476
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC NameN-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(SCc2ccco2)c2ccccc2)c1
InChIInChI=1S/C21H21NO2S/c1-15-10-11-16(2)19(13-15)22-21(23)20(17-7-4-3-5-8-17)25-14-18-9-6-12-24-18/h3-13,20H,14H2,1-2H3,(H,22,23)
InChIKeyRSPXIBKNLSAXKN-UHFFFAOYSA-N
XLogP5.51
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 46675533
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486663
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 3611573
N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 16513513
(2R)-N-(2,5-dimethylphenyl)-2-naphthalen-2-ylsulfanyl-2-phenylacetamide
CID 7402711
1-(2,5-dimethylphenyl)-3-(furan-2-yl)urea
CID 108868559
N-(2,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047530
(2R)-N-(2,5-dimethylphenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide
CID 9103359
4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 4095700
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248578
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate
CID 42972853
N-(2,5-dimethylphenyl)-2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]propanamide
CID 42897193

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide (CID 78627476) is N-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide is Cc1ccc(C)c(NC(=O)C(SCc2ccco2)c2ccccc2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide?
The InChIKey is RSPXIBKNLSAXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-15-10-11-16(2)19(13-15)22-21(23)20(17-7-4-3-5-8-17)25-14-18-9-6-12-24-18/h3-13,20H,14H2,1-2H3,(H,22,23).
What are the key properties of N-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide?
N-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide has a molecular weight of 351.47 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-2-phenylacetamide is sourced from PubChem (CID 78627476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).