diethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C26H32N4O6S2 — CID 17255234

IUPACdiethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(C(C)Oc3ccccc3C)n2CC)c(C(=O)OCC)c1C
InChIInChI=1S/C26H32N4O6S2/c1-7-30-22(17(6)36-18-13-11-10-12-15(18)4)28-29-26(30)37-14-19(31)27-23-20(24(32)34-8-2)16(5)21(38-23)25(33)35-9-3/h10-13,17H,7-9,14H2,1-6H3,(H,27,31)
InChIKeyLSENQSZCUYBOSR-UHFFFAOYSA-N
MW560.70 g/mol
LogP5.20
Rot. Bonds12

About diethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 17255234) has the molecular formula C26H32N4O6S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is diethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID17255234
Molecular FormulaC26H32N4O6S2
Molecular Weight560.70 g/mol
Exact Mass560.18
IUPAC Namediethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(C(C)Oc3ccccc3C)n2CC)c(C(=O)OCC)c1C
InChIInChI=1S/C26H32N4O6S2/c1-7-30-22(17(6)36-18-13-11-10-12-15(18)4)28-29-26(30)37-14-19(31)27-23-20(24(32)34-8-2)16(5)21(38-23)25(33)35-9-3/h10-13,17H,7-9,14H2,1-6H3,(H,27,31)
InChIKeyLSENQSZCUYBOSR-UHFFFAOYSA-N
XLogP5.20
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze diethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

diethyl 5-[[2-[[4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19639228
diethyl 5-[[2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19637506
ethyl 5-carbamoyl-2-[[2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19636593
dimethyl 5-[[2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19640515
ethyl 5-carbamoyl-2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19638767
methyl 2-[[2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 17306316
propan-2-yl 2-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17264168
methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19639868
propan-2-yl 5-carbamoyl-2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19638311
2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19635913
ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17262337
N-(4-acetylphenyl)-2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635938

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 17255234) is diethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(C(C)Oc3ccccc3C)n2CC)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is LSENQSZCUYBOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6S2/c1-7-30-22(17(6)36-18-13-11-10-12-15(18)4)28-29-26(30)37-14-19(31)27-23-20(24(32)34-8-2)16(5)21(38-23)25(33)35-9-3/h10-13,17H,7-9,14H2,1-6H3,(H,27,31).
What are the key properties of diethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 560.70 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 17255234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).