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

C31H41N5O7S2 — CID 3583572

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

diethyl 5-[[2-[[5-[[(4-butoxybenzoyl)amino]methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3583572) has the molecular formula C31H41N5O7S2 and a molecular weight of 659.83 g/mol. Its IUPAC name is diethyl 5-[[2-[[5-[[(4-butoxybenzoyl)amino]methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[2-[[5-[[(4-butoxybenzoyl)amino]methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 3583572
• Molecular Formula: C31H41N5O7S2
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.24
• IUPAC Name: diethyl 5-[[2-[[5-[[(4-butoxybenzoyl)amino]methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCCCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3sc(C(=O)OCC)c(C)c3C(=O)OCC)n2CCCC)cc1
• InChI: InChI=1S/C31H41N5O7S2/c1-6-10-16-36-23(18-32-27(38)21-12-14-22(15-13-21)43-17-11-7-2)34-35-31(36)44-19-24(37)33-28-25(29(39)41-8-3)20(5)26(45-28)30(40)42-9-4/h12-15H,6-11,16-19H2,1-5H3,(H,32,38)(H,33,37)
• InChIKey: ZKBQSDRLGIFGHZ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 150.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of diethyl 5-[[2-[[5-[[(4-butoxybenzoyl)amino]methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3583572) is diethyl 5-[[2-[[5-[[(4-butoxybenzoyl)amino]methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 5-[[2-[[5-[[(4-butoxybenzoyl)amino]methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCCCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3sc(C(=O)OCC)c(C)c3C(=O)OCC)n2CCCC)cc1.

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

The InChIKey is ZKBQSDRLGIFGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O7S2/c1-6-10-16-36-23(18-32-27(38)21-12-14-22(15-13-21)43-17-11-7-2)34-35-31(36)44-19-24(37)33-28-25(29(39)41-8-3)20(5)26(45-28)30(40)42-9-4/h12-15H,6-11,16-19H2,1-5H3,(H,32,38)(H,33,37).

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

diethyl 5-[[2-[[5-[[(4-butoxybenzoyl)amino]methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 659.83 g/mol, XLogP of 5.64, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-[[5-[[(4-butoxybenzoyl)amino]methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3583572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).