ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C21H18N4O3S2 — CID 1181757

IUPACethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc2ccccn12
InChIInChI=1S/C21H18N4O3S2/c1-2-28-20(27)18-15(14-8-4-3-5-9-14)12-29-19(18)22-17(26)13-30-21-24-23-16-10-6-7-11-25(16)21/h3-12H,2,13H2,1H3,(H,22,26)
InChIKeyPRKJHPGGAJRMBK-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.37
Rot. Bonds7

About ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 1181757) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID1181757
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Nameethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc2ccccn12
InChIInChI=1S/C21H18N4O3S2/c1-2-28-20(27)18-15(14-8-4-3-5-9-14)12-29-19(18)22-17(26)13-30-21-24-23-16-10-6-7-11-25(16)21/h3-12H,2,13H2,1H3,(H,22,26)
InChIKeyPRKJHPGGAJRMBK-UHFFFAOYSA-N
XLogP4.37
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19644179
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 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2532272
ethyl 4-(4-methylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2241354
ethyl 2-[[2-[[5-(2-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19731940
ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19729397
ethyl 4-(4-chlorophenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2241351
ethyl 2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19729908
ethyl 2-[[2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2241365
ethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2361965
ethyl 2-[[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 3882744
ethyl 2-[[2-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 17305905

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 1181757) is ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc2ccccn12.
What is the InChIKey of ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is PRKJHPGGAJRMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-2-28-20(27)18-15(14-8-4-3-5-9-14)12-29-19(18)22-17(26)13-30-21-24-23-16-10-6-7-11-25(16)21/h3-12H,2,13H2,1H3,(H,22,26).
What are the key properties of ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1181757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).