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

C17H16N4O5S3 — CID 3993345

IUPACdimethyl 3-methyl-5-[[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)c(C(=O)OC)c1C
InChIInChI=1S/C17H16N4O5S3/c1-8-11(15(23)25-2)14(29-12(8)16(24)26-3)18-10(22)7-28-17-19-13(20-21-17)9-5-4-6-27-9/h4-6H,7H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyJMFDMOMHOHXFHE-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.21
Rot. Bonds7

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

dimethyl 3-methyl-5-[[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 3993345) has the molecular formula C17H16N4O5S3 and a molecular weight of 452.54 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID3993345
Molecular FormulaC17H16N4O5S3
Molecular Weight452.54 g/mol
Exact Mass452.03
IUPAC Namedimethyl 3-methyl-5-[[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)c(C(=O)OC)c1C
InChIInChI=1S/C17H16N4O5S3/c1-8-11(15(23)25-2)14(29-12(8)16(24)26-3)18-10(22)7-28-17-19-13(20-21-17)9-5-4-6-27-9/h4-6H,7H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyJMFDMOMHOHXFHE-UHFFFAOYSA-N
XLogP3.21
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 3993345) is dimethyl 3-methyl-5-[[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is JMFDMOMHOHXFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S3/c1-8-11(15(23)25-2)14(29-12(8)16(24)26-3)18-10(22)7-28-17-19-13(20-21-17)9-5-4-6-27-9/h4-6H,7H2,1-3H3,(H,18,22)(H,19,20,21).
What are the key properties of dimethyl 3-methyl-5-[[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 452.54 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 3993345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).