N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H23N5O2S2 — CID 1135279

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1OCc1nnc(SCC(=O)Nc2sc(C)c(C)c2C#N)n1-c1ccccc1
InChIInChI=1S/C25H23N5O2S2/c1-16-9-7-8-12-21(16)32-14-22-28-29-25(30(22)19-10-5-4-6-11-19)33-15-23(31)27-24-20(13-26)17(2)18(3)34-24/h4-12H,14-15H2,1-3H3,(H,27,31)
InChIKeyTWSATYWHUMYCOB-UHFFFAOYSA-N
MW489.63 g/mol
LogP5.44
Rot. Bonds8

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1135279) has the molecular formula C25H23N5O2S2 and a molecular weight of 489.63 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1135279
Molecular FormulaC25H23N5O2S2
Molecular Weight489.63 g/mol
Exact Mass489.13
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1OCc1nnc(SCC(=O)Nc2sc(C)c(C)c2C#N)n1-c1ccccc1
InChIInChI=1S/C25H23N5O2S2/c1-16-9-7-8-12-21(16)32-14-22-28-29-25(30(22)19-10-5-4-6-11-19)33-15-23(31)27-24-20(13-26)17(2)18(3)34-24/h4-12H,14-15H2,1-3H3,(H,27,31)
InChIKeyTWSATYWHUMYCOB-UHFFFAOYSA-N
XLogP5.44
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.63
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1135279) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1OCc1nnc(SCC(=O)Nc2sc(C)c(C)c2C#N)n1-c1ccccc1.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is TWSATYWHUMYCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S2/c1-16-9-7-8-12-21(16)32-14-22-28-29-25(30(22)19-10-5-4-6-11-19)33-15-23(31)27-24-20(13-26)17(2)18(3)34-24/h4-12H,14-15H2,1-3H3,(H,27,31).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 489.63 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1135279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).