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

C31H35N5O4S — CID 67030874

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

ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate (PubChem CID 67030874) has the molecular formula C31H35N5O4S and a molecular weight of 573.72 g/mol. Its IUPAC name is ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
• PubChem CID: 67030874
• Molecular Formula: C31H35N5O4S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.24
• IUPAC Name: ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
• SMILES: CCOC(=O)n1nc(NC(=O)c2ccc(CN3CCCCC3)cc2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21
• InChI: InChI=1S/C31H35N5O4S/c1-4-40-30(39)36-29-24(19-25(41-29)28(38)33-31(2,3)23-11-7-5-8-12-23)26(34-36)32-27(37)22-15-13-21(14-16-22)20-35-17-9-6-10-18-35/h5,7-8,11-16,19H,4,6,9-10,17-18,20H2,1-3H3,(H,33,38)(H,32,34,37)
• InChIKey: GTUNWOOXFPUGLW-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate (CID 67030874) is ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate.

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

The canonical SMILES for ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(CN3CCCCC3)cc2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21.

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

The InChIKey is GTUNWOOXFPUGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S/c1-4-40-30(39)36-29-24(19-25(41-29)28(38)33-31(2,3)23-11-7-5-8-12-23)26(34-36)32-27(37)22-15-13-21(14-16-22)20-35-17-9-6-10-18-35/h5,7-8,11-16,19H,4,6,9-10,17-18,20H2,1-3H3,(H,33,38)(H,32,34,37).

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

ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate has a molecular weight of 573.72 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate is sourced from PubChem (CID 67030874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).