ethyl 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C22H26N4O3S2 — CID 19719404

IUPACethyl 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCc1cc(-c2nnc(SCC(=O)Nc3ccc(C(=O)OCC)cc3)n2CC)cs1
InChIInChI=1S/C22H26N4O3S2/c1-4-7-18-12-16(13-30-18)20-24-25-22(26(20)5-2)31-14-19(27)23-17-10-8-15(9-11-17)21(28)29-6-3/h8-13H,4-7,14H2,1-3H3,(H,23,27)
InChIKeyFFQGGLZDZRKBAK-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.89
Rot. Bonds10

About ethyl 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 19719404) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID19719404
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Nameethyl 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCc1cc(-c2nnc(SCC(=O)Nc3ccc(C(=O)OCC)cc3)n2CC)cs1
InChIInChI=1S/C22H26N4O3S2/c1-4-7-18-12-16(13-30-18)20-24-25-22(26(20)5-2)31-14-19(27)23-17-10-8-15(9-11-17)21(28)29-6-3/h8-13H,4-7,14H2,1-3H3,(H,23,27)
InChIKeyFFQGGLZDZRKBAK-UHFFFAOYSA-N
XLogP4.89
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-acetylphenyl)-2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719405
ethyl 4-[[2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19717767
N-(4-acetylphenyl)-2-[[4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719715
ethyl 4-[[2-[[5-(5-ethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19718794
ethyl 2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19719354
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719380
ethyl 2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19719340
2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19719396
N-(2-chlorophenyl)-2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719370
N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719393
N-(4-fluorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719521
methyl 5-ethyl-2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19719353

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 19719404) is ethyl 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCCc1cc(-c2nnc(SCC(=O)Nc3ccc(C(=O)OCC)cc3)n2CC)cs1.
What is the InChIKey of ethyl 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is FFQGGLZDZRKBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-4-7-18-12-16(13-30-18)20-24-25-22(26(20)5-2)31-14-19(27)23-17-10-8-15(9-11-17)21(28)29-6-3/h8-13H,4-7,14H2,1-3H3,(H,23,27).
What are the key properties of ethyl 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 458.61 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 19719404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).