2-methoxyethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate

C31H30N6O6S — CID 67030847

About 2-methoxyethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate

2-methoxyethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate (PubChem CID 67030847) has the molecular formula C31H30N6O6S and a molecular weight of 614.68 g/mol. Its IUPAC name is 2-methoxyethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
• PubChem CID: 67030847
• Molecular Formula: C31H30N6O6S
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.19
• IUPAC Name: 2-methoxyethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
• SMILES: COCCOC(=O)n1nc(NC(=O)c2ccccc2NC(=O)c2cc[nH]c2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21
• InChI: InChI=1S/C31H30N6O6S/c1-31(2,20-9-5-4-6-10-20)35-28(40)24-17-22-25(36-37(29(22)44-24)30(41)43-16-15-42-3)34-27(39)21-11-7-8-12-23(21)33-26(38)19-13-14-32-18-19/h4-14,17-18,32H,15-16H2,1-3H3,(H,33,38)(H,35,40)(H,34,36,39)
• InChIKey: RZYMUJAIRQKZIJ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 156.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate?

The IUPAC name of 2-methoxyethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate (CID 67030847) is 2-methoxyethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate.

What is the SMILES notation for 2-methoxyethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate?

The canonical SMILES for 2-methoxyethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate is COCCOC(=O)n1nc(NC(=O)c2ccccc2NC(=O)c2cc[nH]c2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21.

What is the InChIKey of 2-methoxyethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate?

The InChIKey is RZYMUJAIRQKZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O6S/c1-31(2,20-9-5-4-6-10-20)35-28(40)24-17-22-25(36-37(29(22)44-24)30(41)43-16-15-42-3)34-27(39)21-11-7-8-12-23(21)33-26(38)19-13-14-32-18-19/h4-14,17-18,32H,15-16H2,1-3H3,(H,33,38)(H,35,40)(H,34,36,39).

What are the key properties of 2-methoxyethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate?

2-methoxyethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate has a molecular weight of 614.68 g/mol, XLogP of 5.23, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[2-(1H-pyrrole-3-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate is sourced from PubChem (CID 67030847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).