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

C32H35N5O7S2 — CID 4306418

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

diethyl 3-methyl-5-[[2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 4306418) has the molecular formula C32H35N5O7S2 and a molecular weight of 665.79 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 3-methyl-5-[[2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 4306418
• Molecular Formula: C32H35N5O7S2
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.20
• IUPAC Name: diethyl 3-methyl-5-[[2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)COc3ccccc3)n2CCc2ccccc2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C32H35N5O7S2/c1-4-42-30(40)27-21(3)28(31(41)43-5-2)46-29(27)34-26(39)20-45-32-36-35-24(37(32)17-16-22-12-8-6-9-13-22)18-33-25(38)19-44-23-14-10-7-11-15-23/h6-15H,4-5,16-20H2,1-3H3,(H,33,38)(H,34,39)
• InChIKey: JAEJEDNUFBKMOA-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 150.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of diethyl 3-methyl-5-[[2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 4306418) is diethyl 3-methyl-5-[[2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 3-methyl-5-[[2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)COc3ccccc3)n2CCc2ccccc2)c(C(=O)OCC)c1C.

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

The InChIKey is JAEJEDNUFBKMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O7S2/c1-4-42-30(40)27-21(3)28(31(41)43-5-2)46-29(27)34-26(39)20-45-32-36-35-24(37(32)17-16-22-12-8-6-9-13-22)18-33-25(38)19-44-23-14-10-7-11-15-23/h6-15H,4-5,16-20H2,1-3H3,(H,33,38)(H,34,39).

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

diethyl 3-methyl-5-[[2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 665.79 g/mol, XLogP of 4.67, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 3-methyl-5-[[2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 4306418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).