ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

C16H16N4O3S3 — CID 2513706

IUPACethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nncn1C
InChIInChI=1S/C16H16N4O3S3/c1-3-23-15(22)13-10(11-5-4-6-24-11)7-25-14(13)18-12(21)8-26-16-19-17-9-20(16)2/h4-7,9H,3,8H2,1-2H3,(H,18,21)
InChIKeyONUPPVZJIJINTB-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.51
Rot. Bonds7

About ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 2513706) has the molecular formula C16H16N4O3S3 and a molecular weight of 408.53 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID2513706
Molecular FormulaC16H16N4O3S3
Molecular Weight408.53 g/mol
Exact Mass408.04
IUPAC Nameethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nncn1C
InChIInChI=1S/C16H16N4O3S3/c1-3-23-15(22)13-10(11-5-4-6-24-11)7-25-14(13)18-12(21)8-26-16-19-17-9-20(16)2/h4-7,9H,3,8H2,1-2H3,(H,18,21)
InChIKeyONUPPVZJIJINTB-UHFFFAOYSA-N
XLogP3.51
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55996516
ethyl 2-[(2-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3415841
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
ethyl 2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3551091
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3494568
ethyl 2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19642444
ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497
ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2532272
ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2507705
ethyl 4-(furan-2-yl)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 7499713
ethyl 2-(1,3-thiazole-4-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 84560643

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 2513706) is ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nncn1C.
What is the InChIKey of ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is ONUPPVZJIJINTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S3/c1-3-23-15(22)13-10(11-5-4-6-24-11)7-25-14(13)18-12(21)8-26-16-19-17-9-20(16)2/h4-7,9H,3,8H2,1-2H3,(H,18,21).
What are the key properties of ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 408.53 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 2513706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).