ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate

C26H25ClN4O4S — CID 66785866

About ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate

ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate (PubChem CID 66785866) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
• PubChem CID: 66785866
• Molecular Formula: C26H25ClN4O4S
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.13
• IUPAC Name: ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
• SMILES: CCOC(=O)n1nc(NC(=O)c2ccc(CCl)cc2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21
• InChI: InChI=1S/C26H25ClN4O4S/c1-4-35-25(34)31-24-19(21(30-31)28-22(32)17-12-10-16(15-27)11-13-17)14-20(36-24)23(33)29-26(2,3)18-8-6-5-7-9-18/h5-14H,4,15H2,1-3H3,(H,29,33)(H,28,30,32)
• InChIKey: YMZSRTOJVLBDJP-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate?

The IUPAC name of ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate (CID 66785866) is ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate.

What is the SMILES notation for ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate?

The canonical SMILES for ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(CCl)cc2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21.

What is the InChIKey of ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate?

The InChIKey is YMZSRTOJVLBDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c1-4-35-25(34)31-24-19(21(30-31)28-22(32)17-12-10-16(15-27)11-13-17)14-20(36-24)23(33)29-26(2,3)18-8-6-5-7-9-18/h5-14H,4,15H2,1-3H3,(H,29,33)(H,28,30,32).

What are the key properties of ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate?

ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate has a molecular weight of 525.03 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[4-(chloromethyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate is sourced from PubChem (CID 66785866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).