5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde

C26H24N4O5S — CID 89200235

About 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde

5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde (PubChem CID 89200235) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde
• PubChem CID: 89200235
• Molecular Formula: C26H24N4O5S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.15
• IUPAC Name: 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde
• SMILES: COc1cnc(-c2ccc(C=O)s2)c2c1C(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)CN2
• InChI: InChI=1S/C26H24N4O5S/c1-35-19-14-28-22(20-8-7-17(15-31)36-20)23-21(19)18(13-27-23)24(32)26(34)30-11-9-29(10-12-30)25(33)16-5-3-2-4-6-16/h2-8,14-15,18,27H,9-13H2,1H3
• InChIKey: NRERTMJCYSOHBW-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde?

The IUPAC name of 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde (CID 89200235) is 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde.

What is the SMILES notation for 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde?

The canonical SMILES for 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde is COc1cnc(-c2ccc(C=O)s2)c2c1C(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)CN2.

What is the InChIKey of 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde?

The InChIKey is NRERTMJCYSOHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-35-19-14-28-22(20-8-7-17(15-31)36-20)23-21(19)18(13-27-23)24(32)26(34)30-11-9-29(10-12-30)25(33)16-5-3-2-4-6-16/h2-8,14-15,18,27H,9-13H2,1H3.

What are the key properties of 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde?

5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde has a molecular weight of 504.57 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 89200235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).