ethyl 5-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate

C14H18N4O3S2 — CID 24600642

IUPACethyl 5-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2n[nH]c(CC)n2)cc1C
InChIInChI=1S/C14H18N4O3S2/c1-4-9-15-14(18-17-9)22-7-10(19)16-11-6-8(3)12(23-11)13(20)21-5-2/h6H,4-5,7H2,1-3H3,(H,16,19)(H,15,17,18)
InChIKeyBAOLRZHPJMHMCM-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.64
Rot. Bonds7

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

ethyl 5-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 24600642) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is ethyl 5-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID24600642
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC Nameethyl 5-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2n[nH]c(CC)n2)cc1C
InChIInChI=1S/C14H18N4O3S2/c1-4-9-15-14(18-17-9)22-7-10(19)16-11-6-8(3)12(23-11)13(20)21-5-2/h6H,4-5,7H2,1-3H3,(H,16,19)(H,15,17,18)
InChIKeyBAOLRZHPJMHMCM-UHFFFAOYSA-N
XLogP2.64
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

ethyl 3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 24569527
ethyl 5-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 31903476
ethyl 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 41320597
ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 7254718
ethyl 3-methyl-5-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 24578607
ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 24569652
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 5-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 24569681
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
diethyl 5-[[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2969466
N-(3,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2983550
diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 126390095

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate (CID 24600642) is ethyl 5-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(CC)n2)cc1C.
What is the InChIKey of ethyl 5-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is BAOLRZHPJMHMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-4-9-15-14(18-17-9)22-7-10(19)16-11-6-8(3)12(23-11)13(20)21-5-2/h6H,4-5,7H2,1-3H3,(H,16,19)(H,15,17,18).
What are the key properties of ethyl 5-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 354.46 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 24600642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).