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

C25H28ClN5O7S2 — CID 4652475

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

diethyl 5-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4652475) has the molecular formula C25H28ClN5O7S2 and a molecular weight of 610.11 g/mol. Its IUPAC name is diethyl 5-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 4652475
• Molecular Formula: C25H28ClN5O7S2
• Molecular Weight: 610.11 g/mol
• Exact Mass: 609.11
• IUPAC Name: diethyl 5-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)n2C)c(C(=O)OCC)c1C
• InChI: InChI=1S/C25H28ClN5O7S2/c1-5-36-23(34)20-14(3)21(24(35)37-6-2)40-22(20)28-19(33)13-39-25-30-29-17(31(25)4)11-27-18(32)12-38-16-9-7-15(26)8-10-16/h7-10H,5-6,11-13H2,1-4H3,(H,27,32)(H,28,33)
• InChIKey: WLJMNHRVWKISQG-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 150.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.11
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 4652475) is diethyl 5-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-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-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)n2C)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is WLJMNHRVWKISQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O7S2/c1-5-36-23(34)20-14(3)21(24(35)37-6-2)40-22(20)28-19(33)13-39-25-30-29-17(31(25)4)11-27-18(32)12-38-16-9-7-15(26)8-10-16/h7-10H,5-6,11-13H2,1-4H3,(H,27,32)(H,28,33).

What are the key properties of diethyl 5-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 610.11 g/mol, XLogP of 3.62, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4652475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).