ethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate

C20H19N5O4S2 — CID 126390936

IUPACethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2n[nH]c(COc3ccccc3)n2)c(C#N)c1C
InChIInChI=1S/C20H19N5O4S2/c1-3-28-19(27)17-12(2)14(9-21)18(31-17)23-16(26)11-30-20-22-15(24-25-20)10-29-13-7-5-4-6-8-13/h4-8H,3,10-11H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeySSMUMWFKVRLNOQ-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.53
Rot. Bonds9

About ethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 126390936) has the molecular formula C20H19N5O4S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
PubChem CID126390936
Molecular FormulaC20H19N5O4S2
Molecular Weight457.54 g/mol
Exact Mass457.09
IUPAC Nameethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2n[nH]c(COc3ccccc3)n2)c(C#N)c1C
InChIInChI=1S/C20H19N5O4S2/c1-3-28-19(27)17-12(2)14(9-21)18(31-17)23-16(26)11-30-20-22-15(24-25-20)10-29-13-7-5-4-6-8-13/h4-8H,3,10-11H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeySSMUMWFKVRLNOQ-UHFFFAOYSA-N
XLogP3.53
TPSA129.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 126390095
ethyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 25192882
ethyl 4-cyano-5-[[2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 28701389
ethyl 4-cyano-3-methyl-5-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 2198264
diethyl 5-[[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2969466
methyl 4-cyano-5-[[2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 67477527
ethyl 5-[[2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 28698045
ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 6491436
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 3-methyl-4-(phenylcarbamoyl)-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 21382917
N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4856656
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 649323

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate (CID 126390936) is ethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(COc3ccccc3)n2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is SSMUMWFKVRLNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S2/c1-3-28-19(27)17-12(2)14(9-21)18(31-17)23-16(26)11-30-20-22-15(24-25-20)10-29-13-7-5-4-6-8-13/h4-8H,3,10-11H2,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of ethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 457.54 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 126390936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).