1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

C25H22N4O4S — CID 5280180

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1cnc(-c2ccsc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C25H22N4O4S/c1-33-19-14-27-21(17-7-12-34-15-17)22-20(19)18(13-26-22)23(30)25(32)29-10-8-28(9-11-29)24(31)16-5-3-2-4-6-16/h2-7,12-15,26H,8-11H2,1H3
InChIKeyAIWSESQHIXEKNW-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.47
Rot. Bonds5

About 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 5280180) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID5280180
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1cnc(-c2ccsc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C25H22N4O4S/c1-33-19-14-27-21(17-7-12-34-15-17)22-20(19)18(13-26-22)23(30)25(32)29-10-8-28(9-11-29)24(31)16-5-3-2-4-6-16/h2-7,12-15,26H,8-11H2,1H3
InChIKeyAIWSESQHIXEKNW-UHFFFAOYSA-N
XLogP3.47
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxy-7-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 5280180) is 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is COc1cnc(-c2ccsc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is AIWSESQHIXEKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-33-19-14-27-21(17-7-12-34-15-17)22-20(19)18(13-26-22)23(30)25(32)29-10-8-28(9-11-29)24(31)16-5-3-2-4-6-16/h2-7,12-15,26H,8-11H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 474.54 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 5280180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).