ethyl 4-thiophen-2-yl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C15H14N4O3S3 — CID 2214399

IUPACethyl 4-thiophen-2-yl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C15H14N4O3S3/c1-2-22-14(21)12-9(10-4-3-5-23-10)6-24-13(12)18-11(20)7-25-15-16-8-17-19-15/h3-6,8H,2,7H2,1H3,(H,18,20)(H,16,17,19)
InChIKeyJRKDQGNFXYQKBA-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.50
Rot. Bonds7

About ethyl 4-thiophen-2-yl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-thiophen-2-yl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2214399) has the molecular formula C15H14N4O3S3 and a molecular weight of 394.50 g/mol. Its IUPAC name is ethyl 4-thiophen-2-yl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-thiophen-2-yl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID2214399
Molecular FormulaC15H14N4O3S3
Molecular Weight394.50 g/mol
Exact Mass394.02
IUPAC Nameethyl 4-thiophen-2-yl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C15H14N4O3S3/c1-2-22-14(21)12-9(10-4-3-5-23-10)6-24-13(12)18-11(20)7-25-15-16-8-17-19-15/h3-6,8H,2,7H2,1H3,(H,18,20)(H,16,17,19)
InChIKeyJRKDQGNFXYQKBA-UHFFFAOYSA-N
XLogP3.50
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 4,5-dimethyl-2-{[(4H-1,2,4-triazol-3-ylthio)acetyl]amino}-3-thiophenecarboxylate
CID 2204965
Ethyl 5-methyl-4-(4-methylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630150
Ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2630279
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 24687381
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 24982846
ethyl 5-acetyl-4-methyl-2-{[(4H-1,2,4-triazol-3-ylsulfanyl)acetyl]amino}-3-thiophenecarboxylate
CID 1797289
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 16281285
ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate
CID 2099547
4-(5-methyl-2-furanyl)-2-[[1-oxo-2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino]-3-thiophenecarboxylic acid ethyl ester
CID 2214830
Ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2630181
Ethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate
CID 2997773
ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 2998932

Frequently Asked Questions

What is the IUPAC name of ethyl 4-thiophen-2-yl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-thiophen-2-yl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 2214399) is ethyl 4-thiophen-2-yl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-thiophen-2-yl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-thiophen-2-yl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1ncn[nH]1.
What is the InChIKey of ethyl 4-thiophen-2-yl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is JRKDQGNFXYQKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S3/c1-2-22-14(21)12-9(10-4-3-5-23-10)6-24-13(12)18-11(20)7-25-15-16-8-17-19-15/h3-6,8H,2,7H2,1H3,(H,18,20)(H,16,17,19).
What are the key properties of ethyl 4-thiophen-2-yl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-thiophen-2-yl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-thiophen-2-yl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2214399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).