N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide

C24H27N3O2S — CID 18267560

IUPACN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
SMILESCc1cc(C)c(C)c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1C
InChIInChI=1S/C24H27N3O2S/c1-14-10-15(2)17(4)23(16(14)3)30-13-22(28)26-24-21(11-25)18(5)19(6)27(24)12-20-8-7-9-29-20/h7-10H,12-13H2,1-6H3,(H,26,28)
InChIKeyZBAWTVBYLYYILL-UHFFFAOYSA-N
MW421.57 g/mol
LogP5.58
Rot. Bonds6

About N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide (PubChem CID 18267560) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
PubChem CID18267560
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC NameN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
SMILESCc1cc(C)c(C)c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1C
InChIInChI=1S/C24H27N3O2S/c1-14-10-15(2)17(4)23(16(14)3)30-13-22(28)26-24-21(11-25)18(5)19(6)27(24)12-20-8-7-9-29-20/h7-10H,12-13H2,1-6H3,(H,26,28)
InChIKeyZBAWTVBYLYYILL-UHFFFAOYSA-N
XLogP5.58
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 55.58
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]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737236
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]-3-(2,5-dimethylphenyl)sulfanylpropanamide
CID 99171882
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 16562276
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27543981
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 134011027
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 4809247
[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-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55984540
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-methoxyacetate
CID 7604527
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8519997

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
The IUPAC name of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide (CID 18267560) is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
The canonical SMILES for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide is Cc1cc(C)c(C)c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1C.
What is the InChIKey of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
The InChIKey is ZBAWTVBYLYYILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-14-10-15(2)17(4)23(16(14)3)30-13-22(28)26-24-21(11-25)18(5)19(6)27(24)12-20-8-7-9-29-20/h7-10H,12-13H2,1-6H3,(H,26,28).
What are the key properties of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide has a molecular weight of 421.57 g/mol, XLogP of 5.58, 6 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]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide is sourced from PubChem (CID 18267560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).