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

C32H34N6O8S2 — CID 99657084

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

diethyl 3-methyl-5-[[(2S)-2-[[5-[[(4-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 99657084) has the molecular formula C32H34N6O8S2 and a molecular weight of 694.79 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[(2S)-2-[[5-[[(4-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 3-methyl-5-[[(2S)-2-[[5-[[(4-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 99657084
• Molecular Formula: C32H34N6O8S2
• Molecular Weight: 694.79 g/mol
• Exact Mass: 694.19
• IUPAC Name: diethyl 3-methyl-5-[[(2S)-2-[[5-[[(4-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2CCc2ccccc2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C32H34N6O8S2/c1-5-45-30(41)25-19(3)26(31(42)46-6-2)48-29(25)34-27(39)20(4)47-32-36-35-24(37(32)17-16-21-10-8-7-9-11-21)18-33-28(40)22-12-14-23(15-13-22)38(43)44/h7-15,20H,5-6,16-18H2,1-4H3,(H,33,40)(H,34,39)/t20-/m0/s1
• InChIKey: WEAZQLBUEDQIKG-FQEVSTJZSA-N
• XLogP: 5.20
• TPSA: 184.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.79
LogP ≤ 5	5.20
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-[[(2S)-2-[[5-[[(4-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 3-methyl-5-[[(2S)-2-[[5-[[(4-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate (CID 99657084) is diethyl 3-methyl-5-[[(2S)-2-[[5-[[(4-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 3-methyl-5-[[(2S)-2-[[5-[[(4-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2CCc2ccccc2)c(C(=O)OCC)c1C.

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

The InChIKey is WEAZQLBUEDQIKG-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H34N6O8S2/c1-5-45-30(41)25-19(3)26(31(42)46-6-2)48-29(25)34-27(39)20(4)47-32-36-35-24(37(32)17-16-21-10-8-7-9-11-21)18-33-28(40)22-12-14-23(15-13-22)38(43)44/h7-15,20H,5-6,16-18H2,1-4H3,(H,33,40)(H,34,39)/t20-/m0/s1.

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

diethyl 3-methyl-5-[[(2S)-2-[[5-[[(4-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 694.79 g/mol, XLogP of 5.20, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 3-methyl-5-[[(2S)-2-[[5-[[(4-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 99657084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).