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

C19H20N4O3S2 — CID 19644060

IUPACethyl 5-ethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CSc1nncn1-c1ccccc1
InChIInChI=1S/C19H20N4O3S2/c1-3-14-10-15(18(25)26-4-2)17(28-14)21-16(24)11-27-19-22-20-12-23(19)13-8-6-5-7-9-13/h5-10,12H,3-4,11H2,1-2H3,(H,21,24)
InChIKeyARNRCIARUFQTNU-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.80
Rot. Bonds8

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

ethyl 5-ethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19644060) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID19644060
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Nameethyl 5-ethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CSc1nncn1-c1ccccc1
InChIInChI=1S/C19H20N4O3S2/c1-3-14-10-15(18(25)26-4-2)17(28-14)21-16(24)11-27-19-22-20-12-23(19)13-8-6-5-7-9-13/h5-10,12H,3-4,11H2,1-2H3,(H,21,24)
InChIKeyARNRCIARUFQTNU-UHFFFAOYSA-N
XLogP3.80
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 4,5-dimethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2572914
ethyl 5-methyl-4-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 16529698
ethyl 5-ethyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727969
ethyl 5-ethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2646912
ethyl 5-ethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2646789
ethyl 2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4819199
ethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate
CID 2195901
methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19715676
ethyl 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 17304573
ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 2714648
ethyl 2-[[2-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19642105
ethyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19643612

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19644060) is ethyl 5-ethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)CSc1nncn1-c1ccccc1.
What is the InChIKey of ethyl 5-ethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is ARNRCIARUFQTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-3-14-10-15(18(25)26-4-2)17(28-14)21-16(24)11-27-19-22-20-12-23(19)13-8-6-5-7-9-13/h5-10,12H,3-4,11H2,1-2H3,(H,21,24).
What are the key properties of ethyl 5-ethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 416.53 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19644060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).