5-O-tert-butyl 1-O-ethyl 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate

C26H29N5O6S — CID 163475403

About 5-O-tert-butyl 1-O-ethyl 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate

5-O-tert-butyl 1-O-ethyl 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate (PubChem CID 163475403) has the molecular formula C26H29N5O6S and a molecular weight of 539.61 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-ethyl 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-tert-butyl 1-O-ethyl 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate
• PubChem CID: 163475403
• Molecular Formula: C26H29N5O6S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.18
• IUPAC Name: 5-O-tert-butyl 1-O-ethyl 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate
• SMILES: CCOC(=O)n1nc(NC(=O)C2=C(NC(=O)c3ccc[nH]3)C=CCC2C)c2cc(C(=O)OC(C)(C)C)sc21
• InChI: InChI=1S/C26H29N5O6S/c1-6-36-25(35)31-23-15(13-18(38-23)24(34)37-26(3,4)5)20(30-31)29-22(33)19-14(2)9-7-10-16(19)28-21(32)17-11-8-12-27-17/h7-8,10-14,27H,6,9H2,1-5H3,(H,28,32)(H,29,30,33)
• InChIKey: BZYMDZNGEKDDMN-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 144.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-ethyl 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate?

The IUPAC name of 5-O-tert-butyl 1-O-ethyl 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate (CID 163475403) is 5-O-tert-butyl 1-O-ethyl 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate.

What is the SMILES notation for 5-O-tert-butyl 1-O-ethyl 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate?

The canonical SMILES for 5-O-tert-butyl 1-O-ethyl 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate is CCOC(=O)n1nc(NC(=O)C2=C(NC(=O)c3ccc[nH]3)C=CCC2C)c2cc(C(=O)OC(C)(C)C)sc21.

What is the InChIKey of 5-O-tert-butyl 1-O-ethyl 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate?

The InChIKey is BZYMDZNGEKDDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6S/c1-6-36-25(35)31-23-15(13-18(38-23)24(34)37-26(3,4)5)20(30-31)29-22(33)19-14(2)9-7-10-16(19)28-21(32)17-11-8-12-27-17/h7-8,10-14,27H,6,9H2,1-5H3,(H,28,32)(H,29,30,33).

What are the key properties of 5-O-tert-butyl 1-O-ethyl 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate?

5-O-tert-butyl 1-O-ethyl 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate has a molecular weight of 539.61 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-tert-butyl 1-O-ethyl 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]thieno[3,2-d]pyrazole-1,5-dicarboxylate is sourced from PubChem (CID 163475403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).