1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

C25H22N4O3S — CID 5280248

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)c1
InChIInChI=1S/C25H22N4O3S/c1-16-13-20(33-15-16)18-7-8-26-22-19(14-27-21(18)22)23(30)25(32)29-11-9-28(10-12-29)24(31)17-5-3-2-4-6-17/h2-8,13-15,27H,9-12H2,1H3
InChIKeyXSXBDKLUTSGBHS-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.77
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5280248) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID5280248
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)c1
InChIInChI=1S/C25H22N4O3S/c1-16-13-20(33-15-16)18-7-8-26-22-19(14-27-21(18)22)23(30)25(32)29-11-9-28(10-12-29)24(31)17-5-3-2-4-6-17/h2-8,13-15,27H,9-12H2,1H3
InChIKeyXSXBDKLUTSGBHS-UHFFFAOYSA-N
XLogP3.77
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 5280248) is 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is Cc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)c1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is XSXBDKLUTSGBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-16-13-20(33-15-16)18-7-8-26-22-19(14-27-21(18)22)23(30)25(32)29-11-9-28(10-12-29)24(31)17-5-3-2-4-6-17/h2-8,13-15,27H,9-12H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 458.54 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5280248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).