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

C36H43N7O6S — CID 67158803

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

ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(oxane-4-carbonylamino)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate (PubChem CID 67158803) has the molecular formula C36H43N7O6S and a molecular weight of 701.85 g/mol. Its IUPAC name is ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(oxane-4-carbonylamino)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(oxane-4-carbonylamino)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
• PubChem CID: 67158803
• Molecular Formula: C36H43N7O6S
• Molecular Weight: 701.85 g/mol
• Exact Mass: 701.30
• IUPAC Name: ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(oxane-4-carbonylamino)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
• SMILES: CCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2NC(=O)C2CCOCC2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21
• InChI: InChI=1S/C36H43N7O6S/c1-5-49-35(47)43-34-27(22-29(50-34)33(46)39-36(2,3)24-9-7-6-8-10-24)30(40-43)38-32(45)26-12-11-25(42-17-15-41(4)16-18-42)21-28(26)37-31(44)23-13-19-48-20-14-23/h6-12,21-23H,5,13-20H2,1-4H3,(H,37,44)(H,39,46)(H,38,40,45)
• InChIKey: VFLUCAYVHPXWQR-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 147.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.85
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(oxane-4-carbonylamino)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate (CID 67158803) is ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(oxane-4-carbonylamino)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate.

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

The canonical SMILES for ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(oxane-4-carbonylamino)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2NC(=O)C2CCOCC2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21.

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

The InChIKey is VFLUCAYVHPXWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O6S/c1-5-49-35(47)43-34-27(22-29(50-34)33(46)39-36(2,3)24-9-7-6-8-10-24)30(40-43)38-32(45)26-12-11-25(42-17-15-41(4)16-18-42)21-28(26)37-31(44)23-13-19-48-20-14-23/h6-12,21-23H,5,13-20H2,1-4H3,(H,37,44)(H,39,46)(H,38,40,45).

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

ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(oxane-4-carbonylamino)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate has a molecular weight of 701.85 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(oxane-4-carbonylamino)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate is sourced from PubChem (CID 67158803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).