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

C22H24N4O6S2 — CID 126390095

IUPACdiethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2n[nH]c(COc3ccccc3)n2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H24N4O6S2/c1-4-30-20(28)17-13(3)18(21(29)31-5-2)34-19(17)24-16(27)12-33-22-23-15(25-26-22)11-32-14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyNBWUNITWZNDCPM-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.84
Rot. Bonds11

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

diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 126390095) has the molecular formula C22H24N4O6S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID126390095
Molecular FormulaC22H24N4O6S2
Molecular Weight504.59 g/mol
Exact Mass504.11
IUPAC Namediethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2n[nH]c(COc3ccccc3)n2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H24N4O6S2/c1-4-30-20(28)17-13(3)18(21(29)31-5-2)34-19(17)24-16(27)12-33-22-23-15(25-26-22)11-32-14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyNBWUNITWZNDCPM-UHFFFAOYSA-N
XLogP3.84
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

diethyl 5-[[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2969466
ethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 126390936
ethyl 5-acetyl-4-methyl-2-[[2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 3165820
ethyl 3-methyl-4-(phenylcarbamoyl)-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 21382917
ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 45134660
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 126391169
ethyl 2-[[2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126390554
diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 31830549
diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 126389583
N-(3,5-dichlorophenyl)-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378624

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 126390095) is diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(COc3ccccc3)n2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is NBWUNITWZNDCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S2/c1-4-30-20(28)17-13(3)18(21(29)31-5-2)34-19(17)24-16(27)12-33-22-23-15(25-26-22)11-32-14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3,(H,24,27)(H,23,25,26).
What are the key properties of diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 504.59 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 126390095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).