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

C24H26N6O8S2 — CID 4250207

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

diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 4250207) has the molecular formula C24H26N6O8S2 and a molecular weight of 590.64 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 4250207
• Molecular Formula: C24H26N6O8S2
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.13
• IUPAC Name: diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2C)c(C(=O)OCC)c1C
• InChI: InChI=1S/C24H26N6O8S2/c1-5-37-22(33)18-13(3)19(23(34)38-6-2)40-21(18)26-17(31)12-39-24-28-27-16(29(24)4)11-25-20(32)14-7-9-15(10-8-14)30(35)36/h7-10H,5-6,11-12H2,1-4H3,(H,25,32)(H,26,31)
• InChIKey: BVQCPQQFXCLUOU-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 184.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 4250207) is diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2C)c(C(=O)OCC)c1C.

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

The InChIKey is BVQCPQQFXCLUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O8S2/c1-5-37-22(33)18-13(3)19(23(34)38-6-2)40-21(18)26-17(31)12-39-24-28-27-16(29(24)4)11-25-20(32)14-7-9-15(10-8-14)30(35)36/h7-10H,5-6,11-12H2,1-4H3,(H,25,32)(H,26,31).

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

diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 590.64 g/mol, XLogP of 3.11, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 4250207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).