diethyl 5-[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C33H37N5O7S2 — CID 3286686

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

diethyl 5-[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3286686) has the molecular formula C33H37N5O7S2 and a molecular weight of 679.82 g/mol. Its IUPAC name is diethyl 5-[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 3286686
• Molecular Formula: C33H37N5O7S2
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.21
• IUPAC Name: diethyl 5-[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(CNC(=O)c3cccc(OC)c3)n2CCc2ccccc2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C33H37N5O7S2/c1-6-44-31(41)26-20(3)27(32(42)45-7-2)47-30(26)35-28(39)21(4)46-33-37-36-25(38(33)17-16-22-12-9-8-10-13-22)19-34-29(40)23-14-11-15-24(18-23)43-5/h8-15,18,21H,6-7,16-17,19H2,1-5H3,(H,34,40)(H,35,39)
• InChIKey: XTPGSUBSQJAJDP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 150.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of diethyl 5-[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 3286686) is diethyl 5-[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 5-[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(CNC(=O)c3cccc(OC)c3)n2CCc2ccccc2)c(C(=O)OCC)c1C.

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

The InChIKey is XTPGSUBSQJAJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O7S2/c1-6-44-31(41)26-20(3)27(32(42)45-7-2)47-30(26)35-28(39)21(4)46-33-37-36-25(38(33)17-16-22-12-9-8-10-13-22)19-34-29(40)23-14-11-15-24(18-23)43-5/h8-15,18,21H,6-7,16-17,19H2,1-5H3,(H,34,40)(H,35,39).

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

diethyl 5-[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 679.82 g/mol, XLogP of 5.30, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3286686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).