1-[7-(1-benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione

C29H24N4O3S — CID 5280241

About 1-[7-(1-benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione

1-[7-(1-benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione (PubChem CID 5280241) has the molecular formula C29H24N4O3S and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-[7-(1-benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-(1-benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
• PubChem CID: 5280241
• Molecular Formula: C29H24N4O3S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.16
• IUPAC Name: 1-[7-(1-benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
• SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3cc4ccccc4s3)ccnc12
• InChI: InChI=1S/C29H24N4O3S/c1-18-17-32(28(35)19-7-3-2-4-8-19)13-14-33(18)29(36)27(34)22-16-31-25-21(11-12-30-26(22)25)24-15-20-9-5-6-10-23(20)37-24/h2-12,15-16,18,31H,13-14,17H2,1H3/t18-/m1/s1
• InChIKey: FWQSZEXMXRIUDT-GOSISDBHSA-N
• XLogP: 5.00
• TPSA: 86.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[7-(1-benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione (CID 5280241) is 1-[7-(1-benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[7-(1-benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[7-(1-benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3cc4ccccc4s3)ccnc12.

What is the InChIKey of 1-[7-(1-benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione?

The InChIKey is FWQSZEXMXRIUDT-GOSISDBHSA-N. The full InChI is InChI=1S/C29H24N4O3S/c1-18-17-32(28(35)19-7-3-2-4-8-19)13-14-33(18)29(36)27(34)22-16-31-25-21(11-12-30-26(22)25)24-15-20-9-5-6-10-23(20)37-24/h2-12,15-16,18,31H,13-14,17H2,1H3/t18-/m1/s1.

What are the key properties of 1-[7-(1-benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione?

1-[7-(1-benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione has a molecular weight of 508.60 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(1-benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 5280241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).