N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide

C23H25N3O2S — CID 99171882

IUPACN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide
SMILESCc1ccc(C)c(SCCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1
InChIInChI=1S/C23H25N3O2S/c1-15-7-8-16(2)21(12-15)29-11-9-22(27)25-23-20(13-24)17(3)18(4)26(23)14-19-6-5-10-28-19/h5-8,10,12H,9,11,14H2,1-4H3,(H,25,27)
InChIKeyWQEUYEJAUROJCG-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.36
Rot. Bonds7

About N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide (PubChem CID 99171882) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide
PubChem CID99171882
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide
SMILESCc1ccc(C)c(SCCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1
InChIInChI=1S/C23H25N3O2S/c1-15-7-8-16(2)21(12-15)29-11-9-22(27)25-23-20(13-24)17(3)18(4)26(23)14-19-6-5-10-28-19/h5-8,10,12H,9,11,14H2,1-4H3,(H,25,27)
InChIKeyWQEUYEJAUROJCG-UHFFFAOYSA-N
XLogP5.36
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 134011027
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 18267560
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 55384956
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737236
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 52548278
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 8710516
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9132823
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805756
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(N-ethyl-3,5-dimethylanilino)acetamide
CID 55864072
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8519997
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 35041493
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
CID 41236126

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide?
The IUPAC name of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide (CID 99171882) is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide?
The canonical SMILES for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide is Cc1ccc(C)c(SCCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1.
What is the InChIKey of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide?
The InChIKey is WQEUYEJAUROJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-15-7-8-16(2)21(12-15)29-11-9-22(27)25-23-20(13-24)17(3)18(4)26(23)14-19-6-5-10-28-19/h5-8,10,12H,9,11,14H2,1-4H3,(H,25,27).
What are the key properties of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide?
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide has a molecular weight of 407.54 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(2,5-dimethylphenyl)sulfanylpropanamide is sourced from PubChem (CID 99171882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).