2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate

C23H24N4O8S — CID 19273992

About 2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19273992) has the molecular formula C23H24N4O8S and a molecular weight of 516.53 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 19273992
• Molecular Formula: C23H24N4O8S
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.13
• IUPAC Name: 2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
• SMILES: CCCOC(=O)c1c(NC(=O)c2ccn(COc3ccccc3[N+](=O)[O-])n2)sc(C(=O)OCC)c1C
• InChI: InChI=1S/C23H24N4O8S/c1-4-12-34-22(29)18-14(3)19(23(30)33-5-2)36-21(18)24-20(28)15-10-11-26(25-15)13-35-17-9-7-6-8-16(17)27(31)32/h6-11H,4-5,12-13H2,1-3H3,(H,24,28)
• InChIKey: SSQKFUNIHNCUIF-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 151.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of 2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 19273992) is 2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for 2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for 2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)c2ccn(COc3ccccc3[N+](=O)[O-])n2)sc(C(=O)OCC)c1C.

What is the InChIKey of 2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is SSQKFUNIHNCUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O8S/c1-4-12-34-22(29)18-14(3)19(23(30)33-5-2)36-21(18)24-20(28)15-10-11-26(25-15)13-35-17-9-7-6-8-16(17)27(31)32/h6-11H,4-5,12-13H2,1-3H3,(H,24,28).

What are the key properties of 2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?

2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 516.53 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19273992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).