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

C25H28ClN5O5S — CID 4681243

IUPACethyl 4-chloro-3-[[2-[[4-ethyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2CC)c1
InChIInChI=1S/C25H28ClN5O5S/c1-4-31-21(14-27-22(32)12-16-6-9-18(35-3)10-7-16)29-30-25(31)37-15-23(33)28-20-13-17(8-11-19(20)26)24(34)36-5-2/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyWIMHGRHDAFFOPJ-UHFFFAOYSA-N
MW546.05 g/mol
LogP3.73
Rot. Bonds12

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

ethyl 4-chloro-3-[[2-[[4-ethyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4681243) has the molecular formula C25H28ClN5O5S and a molecular weight of 546.05 g/mol. Its IUPAC name is ethyl 4-chloro-3-[[2-[[4-ethyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-[[2-[[4-ethyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID4681243
Molecular FormulaC25H28ClN5O5S
Molecular Weight546.05 g/mol
Exact Mass545.15
IUPAC Nameethyl 4-chloro-3-[[2-[[4-ethyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2CC)c1
InChIInChI=1S/C25H28ClN5O5S/c1-4-31-21(14-27-22(32)12-16-6-9-18(35-3)10-7-16)29-30-25(31)37-15-23(33)28-20-13-17(8-11-19(20)26)24(34)36-5-2/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyWIMHGRHDAFFOPJ-UHFFFAOYSA-N
XLogP3.73
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.05
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

ethyl 4-chloro-3-[[2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5225950
N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4679672
N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 1021291
N-[[4-ethyl-5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126176654
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126158961
N-[[4-ethyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126171980
4-chloro-3-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3921830
ethyl 4-[[2-[[5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363412
ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4541936
ethyl 4-[[2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3167128
4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3466950
ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3630273

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-[[2-[[4-ethyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-chloro-3-[[2-[[4-ethyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 4681243) is ethyl 4-chloro-3-[[2-[[4-ethyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-chloro-3-[[2-[[4-ethyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-chloro-3-[[2-[[4-ethyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2CC)c1.
What is the InChIKey of ethyl 4-chloro-3-[[2-[[4-ethyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is WIMHGRHDAFFOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O5S/c1-4-31-21(14-27-22(32)12-16-6-9-18(35-3)10-7-16)29-30-25(31)37-15-23(33)28-20-13-17(8-11-19(20)26)24(34)36-5-2/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,27,32)(H,28,33).
What are the key properties of ethyl 4-chloro-3-[[2-[[4-ethyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-chloro-3-[[2-[[4-ethyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 546.05 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-[[2-[[4-ethyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4681243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).