dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate

C24H26N4O7S — CID 4062963

About dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate

dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 4062963) has the molecular formula C24H26N4O7S and a molecular weight of 514.56 g/mol. Its IUPAC name is dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 4062963
• Molecular Formula: C24H26N4O7S
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.15
• IUPAC Name: dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate
• SMILES: Cc1c(C(=O)OC(C)C)sc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)c1C(=O)OC(C)C
• InChI: InChI=1S/C24H26N4O7S/c1-13(2)34-23(30)19-15(5)20(24(31)35-14(3)4)36-22(19)26-21(29)17-8-6-16(7-9-17)11-27-12-18(10-25-27)28(32)33/h6-10,12-14H,11H2,1-5H3,(H,26,29)
• InChIKey: SYLOWAAFUUYYLW-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 142.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate (CID 4062963) is dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate is Cc1c(C(=O)OC(C)C)sc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)c1C(=O)OC(C)C.

What is the InChIKey of dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is SYLOWAAFUUYYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O7S/c1-13(2)34-23(30)19-15(5)20(24(31)35-14(3)4)36-22(19)26-21(29)17-8-6-16(7-9-17)11-27-12-18(10-25-27)28(32)33/h6-10,12-14H,11H2,1-5H3,(H,26,29).

What are the key properties of dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate?

dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 514.56 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 4062963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).