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

C26H32N4O6S2 — CID 19637506

IUPACdiethyl 5-[[2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(C(C)Oc3cccc(C)c3C)n2C)c(C(=O)OCC)c1C
InChIInChI=1S/C26H32N4O6S2/c1-8-34-24(32)20-16(5)21(25(33)35-9-2)38-23(20)27-19(31)13-37-26-29-28-22(30(26)7)17(6)36-18-12-10-11-14(3)15(18)4/h10-12,17H,8-9,13H2,1-7H3,(H,27,31)
InChIKeyXBAXPQVVLCWZLV-UHFFFAOYSA-N
MW560.70 g/mol
LogP5.03
Rot. Bonds11

About 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

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 (PubChem CID 19637506) has the molecular formula C26H32N4O6S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl 5-[[2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19637506
Molecular FormulaC26H32N4O6S2
Molecular Weight560.70 g/mol
Exact Mass560.18
IUPAC Namediethyl 5-[[2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(C(C)Oc3cccc(C)c3C)n2C)c(C(=O)OCC)c1C
InChIInChI=1S/C26H32N4O6S2/c1-8-34-24(32)20-16(5)21(25(33)35-9-2)38-23(20)27-19(31)13-37-26-29-28-22(30(26)7)17(6)36-18-12-10-11-14(3)15(18)4/h10-12,17H,8-9,13H2,1-7H3,(H,27,31)
InChIKeyXBAXPQVVLCWZLV-UHFFFAOYSA-N
XLogP5.03
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
diethyl 5-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19641387
ethyl 5-carbamoyl-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17304736
methyl 5-carbamoyl-2-[[2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19636822
ethyl 2-[[2-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 17305905
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-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19728371
N-(5-bromo-2-pyridinyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306303
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
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19637520
methyl 2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19637580
diethyl 5-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19728070

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(NC(=O)CSc2nnc(C(C)Oc3cccc(C)c3C)n2C)c(C(=O)OCC)c1C.
What is the InChIKey of 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?
The InChIKey is XBAXPQVVLCWZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6S2/c1-8-34-24(32)20-16(5)21(25(33)35-9-2)38-23(20)27-19(31)13-37-26-29-28-22(30(26)7)17(6)36-18-12-10-11-14(3)15(18)4/h10-12,17H,8-9,13H2,1-7H3,(H,27,31).
What are the key properties of 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?
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 has a molecular weight of 560.70 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19637506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).