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

C30H30ClN5O7S2 — CID 4602679

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

diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4602679) has the molecular formula C30H30ClN5O7S2 and a molecular weight of 672.19 g/mol. Its IUPAC name is diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 4602679
• Molecular Formula: C30H30ClN5O7S2
• Molecular Weight: 672.19 g/mol
• Exact Mass: 671.13
• IUPAC Name: diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)COc3ccccc3)n2-c2cccc(Cl)c2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C30H30ClN5O7S2/c1-4-41-28(39)25-18(3)26(29(40)42-5-2)45-27(25)33-24(38)17-44-30-35-34-22(36(30)20-11-9-10-19(31)14-20)15-32-23(37)16-43-21-12-7-6-8-13-21/h6-14H,4-5,15-17H2,1-3H3,(H,32,37)(H,33,38)
• InChIKey: NYXTVJHUKXMZMC-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 150.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.19
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 4602679) is diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)COc3ccccc3)n2-c2cccc(Cl)c2)c(C(=O)OCC)c1C.

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

The InChIKey is NYXTVJHUKXMZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O7S2/c1-4-41-28(39)25-18(3)26(29(40)42-5-2)45-27(25)33-24(38)17-44-30-35-34-22(36(30)20-11-9-10-19(31)14-20)15-32-23(37)16-43-21-12-7-6-8-13-21/h6-14H,4-5,15-17H2,1-3H3,(H,32,37)(H,33,38).

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

diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 672.19 g/mol, XLogP of 5.07, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-[[4-(3-chlorophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4602679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).