5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(1H-pyrrole-2-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate

C30H35N7O6S — CID 67157853

About 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(1H-pyrrole-2-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate

5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(1H-pyrrole-2-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate (PubChem CID 67157853) has the molecular formula C30H35N7O6S and a molecular weight of 621.72 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(1H-pyrrole-2-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(1H-pyrrole-2-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate
• PubChem CID: 67157853
• Molecular Formula: C30H35N7O6S
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.24
• IUPAC Name: 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(1H-pyrrole-2-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate
• SMILES: CCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2NC(=O)c2ccc[nH]2)c2cc(C(=O)OC(C)(C)C)sc21
• InChI: InChI=1S/C30H35N7O6S/c1-6-42-29(41)37-27-20(17-23(44-27)28(40)43-30(2,3)4)24(34-37)33-25(38)19-10-9-18(36-14-12-35(5)13-15-36)16-22(19)32-26(39)21-8-7-11-31-21/h7-11,16-17,31H,6,12-15H2,1-5H3,(H,32,39)(H,33,34,38)
• InChIKey: JWLNWKAPQOVATB-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 150.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(1H-pyrrole-2-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate?

The IUPAC name of 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(1H-pyrrole-2-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate (CID 67157853) is 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(1H-pyrrole-2-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate.

What is the SMILES notation for 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(1H-pyrrole-2-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate?

The canonical SMILES for 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(1H-pyrrole-2-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2NC(=O)c2ccc[nH]2)c2cc(C(=O)OC(C)(C)C)sc21.

What is the InChIKey of 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(1H-pyrrole-2-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate?

The InChIKey is JWLNWKAPQOVATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O6S/c1-6-42-29(41)37-27-20(17-23(44-27)28(40)43-30(2,3)4)24(34-37)33-25(38)19-10-9-18(36-14-12-35(5)13-15-36)16-22(19)32-26(39)21-8-7-11-31-21/h7-11,16-17,31H,6,12-15H2,1-5H3,(H,32,39)(H,33,34,38).

What are the key properties of 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(1H-pyrrole-2-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate?

5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(1H-pyrrole-2-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate has a molecular weight of 621.72 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(1H-pyrrole-2-carbonylamino)benzoyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate is sourced from PubChem (CID 67157853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).