dimethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

C25H28N4O7S — CID 19640263

IUPACdimethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1C(C)Oc1ccc(OC)cc1
InChIInChI=1S/C25H28N4O7S/c1-6-29-22(15(2)36-18-10-8-17(33-3)9-11-18)27-28-25(29)37-14-21(30)26-20-13-16(23(31)34-4)7-12-19(20)24(32)35-5/h7-13,15H,6,14H2,1-5H3,(H,26,30)
InChIKeyOJQZZUYPEHDDKX-UHFFFAOYSA-N
MW528.59 g/mol
LogP3.75
Rot. Bonds11

About dimethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 19640263) has the molecular formula C25H28N4O7S and a molecular weight of 528.59 g/mol. Its IUPAC name is dimethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID19640263
Molecular FormulaC25H28N4O7S
Molecular Weight528.59 g/mol
Exact Mass528.17
IUPAC Namedimethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1C(C)Oc1ccc(OC)cc1
InChIInChI=1S/C25H28N4O7S/c1-6-29-22(15(2)36-18-10-8-17(33-3)9-11-18)27-28-25(29)37-14-21(30)26-20-13-16(23(31)34-4)7-12-19(20)24(32)35-5/h7-13,15H,6,14H2,1-5H3,(H,26,30)
InChIKeyOJQZZUYPEHDDKX-UHFFFAOYSA-N
XLogP3.75
TPSA130.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

dimethyl 2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19638012
dimethyl 2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19638699
dimethyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19635259
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306990
N-(2-bromo-4-fluorophenyl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883709
2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3157767
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19640257
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 17268160
N-(3-bromophenyl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883783
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306996
dimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 17269738
2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19639049

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (CID 19640263) is dimethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1C(C)Oc1ccc(OC)cc1.
What is the InChIKey of dimethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is OJQZZUYPEHDDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O7S/c1-6-29-22(15(2)36-18-10-8-17(33-3)9-11-18)27-28-25(29)37-14-21(30)26-20-13-16(23(31)34-4)7-12-19(20)24(32)35-5/h7-13,15H,6,14H2,1-5H3,(H,26,30).
What are the key properties of dimethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 528.59 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 19640263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).