ethyl 4-phenyl-2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate

C26H22N4O3S3 — CID 2241360

IUPACethyl 4-phenyl-2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCSc1nnc2scc(-c3ccccc3)n12
InChIInChI=1S/C26H22N4O3S3/c1-2-33-24(32)22-19(17-9-5-3-6-10-17)15-35-23(22)27-21(31)13-14-34-25-28-29-26-30(25)20(16-36-26)18-11-7-4-8-12-18/h3-12,15-16H,2,13-14H2,1H3,(H,27,31)
InChIKeyKADAGXQFUIMDMS-UHFFFAOYSA-N
MW534.69 g/mol
LogP6.48
Rot. Bonds9

About ethyl 4-phenyl-2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate

ethyl 4-phenyl-2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate (PubChem CID 2241360) has the molecular formula C26H22N4O3S3 and a molecular weight of 534.69 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate
PubChem CID2241360
Molecular FormulaC26H22N4O3S3
Molecular Weight534.69 g/mol
Exact Mass534.09
IUPAC Nameethyl 4-phenyl-2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCSc1nnc2scc(-c3ccccc3)n12
InChIInChI=1S/C26H22N4O3S3/c1-2-33-24(32)22-19(17-9-5-3-6-10-17)15-35-23(22)27-21(31)13-14-34-25-28-29-26-30(25)20(16-36-26)18-11-7-4-8-12-18/h3-12,15-16H,2,13-14H2,1H3,(H,27,31)
InChIKeyKADAGXQFUIMDMS-UHFFFAOYSA-N
XLogP6.48
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-{[({5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 2064335
ethyl 2-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 2947800
Ethyl 2-({[(4,6-dimethyl-2-pyrimidinyl)thio]acetyl}amino)-4-phenyl-3-thiophenecarboxylate
CID 2130669
Ethyl 2-[[2-anilino-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 118729970
Ethyl 4-(4-fluorophenyl)-2-(2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamido)thiophene-3-carboxylate
CID 2241355
Ethyl 2-(2-((5-(4-chlorophenyl)thiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamido)-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2241366
Ethyl 4-[1,1'-biphenyl]-4-yl-2-{[([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetyl]amino}-3-thiophenecarboxylate
CID 2356484
Ethyl 2-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2465048
Ethyl 4,5-dimethyl-2-(2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamido)thiophene-3-carboxylate
CID 2201127
Methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate
CID 982883
Ethyl 2-(2-([1,2,4]triazolo[4,3-a]quinolin-1-ylthio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 1304415
Ethyl 2-(3-([1,2,4]triazolo[4,3-a]quinolin-1-ylthio)propanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 1306746

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate (CID 2241360) is ethyl 4-phenyl-2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCSc1nnc2scc(-c3ccccc3)n12.
What is the InChIKey of ethyl 4-phenyl-2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate?
The InChIKey is KADAGXQFUIMDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S3/c1-2-33-24(32)22-19(17-9-5-3-6-10-17)15-35-23(22)27-21(31)13-14-34-25-28-29-26-30(25)20(16-36-26)18-11-7-4-8-12-18/h3-12,15-16H,2,13-14H2,1H3,(H,27,31).
What are the key properties of ethyl 4-phenyl-2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate?
ethyl 4-phenyl-2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate has a molecular weight of 534.69 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2241360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).