ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate

C24H26N4O3S3 — CID 19723767

IUPACethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OCC)nnc1-c1csc2ccccc12
InChIInChI=1S/C24H26N4O3S3/c1-4-11-28-21(18-13-32-19-10-8-7-9-16(18)19)26-27-24(28)33-14-20(29)25-22-17(23(30)31-6-3)12-15(5-2)34-22/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,25,29)
InChIKeyPRDLQVAOZZTVBD-UHFFFAOYSA-N
MW514.70 g/mol
LogP6.10
Rot. Bonds10

About ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate

ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 19723767) has the molecular formula C24H26N4O3S3 and a molecular weight of 514.70 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID19723767
Molecular FormulaC24H26N4O3S3
Molecular Weight514.70 g/mol
Exact Mass514.12
IUPAC Nameethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OCC)nnc1-c1csc2ccccc12
InChIInChI=1S/C24H26N4O3S3/c1-4-11-28-21(18-13-32-19-10-8-7-9-16(18)19)26-27-24(28)33-14-20(29)25-22-17(23(30)31-6-3)12-15(5-2)34-22/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,25,29)
InChIKeyPRDLQVAOZZTVBD-UHFFFAOYSA-N
XLogP6.10
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19723314
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19723746
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19723315
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 19723795
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19723832
ethyl 5-ethyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727969
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19723842
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 19723792
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 19723778
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 19723805
ethyl 5-ethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2646912
ethyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19720128

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate (CID 19723767) is ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate is CCCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OCC)nnc1-c1csc2ccccc12.
What is the InChIKey of ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is PRDLQVAOZZTVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S3/c1-4-11-28-21(18-13-32-19-10-8-7-9-16(18)19)26-27-24(28)33-14-20(29)25-22-17(23(30)31-6-3)12-15(5-2)34-22/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,25,29).
What are the key properties of ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 514.70 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 19723767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).