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

C32H38N6O4S — CID 67030938

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

propyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate (PubChem CID 67030938) has the molecular formula C32H38N6O4S and a molecular weight of 602.76 g/mol. Its IUPAC name is propyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: propyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
• PubChem CID: 67030938
• Molecular Formula: C32H38N6O4S
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.27
• IUPAC Name: propyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
• SMILES: CCCOC(=O)n1nc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21
• InChI: InChI=1S/C32H38N6O4S/c1-5-19-42-31(41)38-30-25(20-26(43-30)29(40)34-32(2,3)24-9-7-6-8-10-24)27(35-38)33-28(39)23-13-11-22(12-14-23)21-37-17-15-36(4)16-18-37/h6-14,20H,5,15-19,21H2,1-4H3,(H,34,40)(H,33,35,39)
• InChIKey: ITTRWZGYYXROCP-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate (CID 67030938) is propyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate.

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

The canonical SMILES for propyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate is CCCOC(=O)n1nc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21.

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

The InChIKey is ITTRWZGYYXROCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O4S/c1-5-19-42-31(41)38-30-25(20-26(43-30)29(40)34-32(2,3)24-9-7-6-8-10-24)27(35-38)33-28(39)23-13-11-22(12-14-23)21-37-17-15-36(4)16-18-37/h6-14,20H,5,15-19,21H2,1-4H3,(H,34,40)(H,33,35,39).

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

propyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate has a molecular weight of 602.76 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate is sourced from PubChem (CID 67030938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).