ethyl 2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H24N4O3S3 — CID 2241362

IUPACethyl 2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2nnc3scc(-c4ccccc4)n23)sc2c1CCCC2
InChIInChI=1S/C24H24N4O3S3/c1-2-31-22(30)20-16-10-6-7-11-18(16)34-21(20)25-19(29)12-13-32-23-26-27-24-28(23)17(14-33-24)15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,25,29)
InChIKeyVMFBLVLOBMLDMD-UHFFFAOYSA-N
MW512.68 g/mol
LogP5.70
Rot. Bonds8

About ethyl 2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2241362) has the molecular formula C24H24N4O3S3 and a molecular weight of 512.68 g/mol. Its IUPAC name is ethyl 2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2241362
Molecular FormulaC24H24N4O3S3
Molecular Weight512.68 g/mol
Exact Mass512.10
IUPAC Nameethyl 2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2nnc3scc(-c4ccccc4)n23)sc2c1CCCC2
InChIInChI=1S/C24H24N4O3S3/c1-2-31-22(30)20-16-10-6-7-11-18(16)34-21(20)25-19(29)12-13-32-23-26-27-24-28(23)17(14-33-24)15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,25,29)
InChIKeyVMFBLVLOBMLDMD-UHFFFAOYSA-N
XLogP5.70
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 3573585
ethyl 2-(2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 4125054
Ethyl 2-[[4-methyl-2-(4-methylanilino)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 118729967
Ethyl 2-[[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 118729968
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2241362) is ethyl 2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSc2nnc3scc(-c4ccccc4)n23)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VMFBLVLOBMLDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S3/c1-2-31-22(30)20-16-10-6-7-11-18(16)34-21(20)25-19(29)12-13-32-23-26-27-24-28(23)17(14-33-24)15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,25,29).
What are the key properties of ethyl 2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 512.68 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2241362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).